Metabolite hydrolized form of dolutegravir (M1)

Name

hydrolized form of dolutegravir (M1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 293.279
Monoisotopic: 293.101170595

Chemical Formula

C₁₃H₁₅N₃O₅

InChI Key

IORBWJQXSCJOCL-UHFFFAOYSA-N

InChI

InChI=1S/C13H15N3O5/c1-6-2-3-21-8-5-15-4-7(12(14)19)10(17)11(18)9(15)13(20)16(6)8/h4,6,8,18H,2-3,5H2,1H3,(H2,14,19)

IUPAC Name

11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

SMILES

CC1CCOC2CN3C=C(C(N)=O)C(=O)C(O)=C3C(=O)N12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-265dab9d10d85a3944c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-7b7985440c06805e7df7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-34d0fc54431d6e2d7468
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0190000000-a4266592e4ef2d87759e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xs-1590000000-9bf6ef28faf03b84fc05
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ow-4940000000-c48c1207fc30836acefa

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.21889	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.57689	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.07689	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties