Metabolite ether glucuronide dolutegravir (M2)

Name

ether glucuronide dolutegravir (M2)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 595.509
Monoisotopic: 595.161365027

Chemical Formula

C₂₆H₂₇F₂N₃O₁₁

InChI Key

RSWVIGYRNQZNSD-UHFFFAOYSA-N

InChI

InChI=1S/C26H27F2N3O11/c1-10-4-5-40-15-9-30-8-13(23(36)29-7-11-2-3-12(27)6-14(11)28)17(32)21(16(30)24(37)31(10)15)41-26-20(35)18(33)19(34)22(42-26)25(38)39/h2-3,6,8,10,15,18-20,22,26,33-35H,4-5,7,9H2,1H3,(H,29,36)(H,38,39)

IUPAC Name

6-[(13-{[(2,4-difluorophenyl)methyl]carbamoyl}-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC1CCOC2CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(OC4OC(C(O)C(O)C4O)C(O)=O)=C3C(=O)N12

Reactions

Dolutegravir

ether glucuronide dolutegravir (M2)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000290000-b9ff1df76db1b63aa8fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0121940000-2cc30dbff840d14cfff0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0020490000-327bdd6dcf127ed38a40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0abc-3100290000-7d9c12b2ee7300c242b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0373980000-7e8509f031c59acff767
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-4178890000-c922487c4d0b6969e1bd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.55193	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.9475	predicted	DeepCCS 1.0 (2019)
[M+Na]+	226.8122	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.3 mg/mL	ALOGPS
logP	-0.01	ALOGPS
logP	-0.88	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.1	Chemaxon
pKa (Strongest Basic)	-0.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	195.4 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	135.05 m³·mol^-1	Chemaxon
Polarizability	55.45 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite ether glucuronide dolutegravir (M2)

Structure for ether glucuronide dolutegravir (M2)

Collision Cross Sections (CCS)