Metabolite Cabotegravir M2 Metabolite

Name

Cabotegravir M2 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 405.358
Monoisotopic: 405.113626985

Chemical Formula

C₁₉H₁₇F₂N₃O₅

InChI Key

WCWSTNLSLKSJPK-LKFCYVNXSA-N

InChI

InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

IUPAC Name

(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

SMILES

[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2

Reactions

Cabotegravir

Cabotegravir M2 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0050900000-70ad65de69676c87f187
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0091100000-3f78e90cd5ff574132eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fr-0090300000-3e7624bbf52de47042ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0hl9-3197300000-0c7954bf622375b8676f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-040a-0192000000-f266ac4fb4031a7c312d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rf-4539100000-720a71bf535feda2895b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0030900000-c2f28f25d827c763af76
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0091100000-1531a5ef36e47175e865
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0071900000-631b4b026e8954e3571c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-1169300000-558ed6fe45cec545b8b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0401-0193000000-9b17a0d1f44ac230f95e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0076-3439100000-d907f295ddb983ed13a2
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.01923	predicted	DeepCCS 1.0 (2019)
[M-H]-	191.01923	predicted	DeepCCS 1.0 (2019)
[M-H]-	191.01923	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.37724	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.37724	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.37724	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.50215	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.50215	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.50215	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 172944

Predicted Properties

Property	Value	Source
logP	1.04	Chemaxon
pKa (Strongest Acidic)	10.04	Chemaxon
pKa (Strongest Basic)	-0.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	99.18 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	97.9 m³·mol^-1	Chemaxon
Polarizability	38.11 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Cabotegravir M2 Metabolite

Structure for Cabotegravir M2 Metabolite

Collision Cross Sections (CCS)