PubChemLite - 8-hydroxynevirapine glucuronide (C21H22N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=C1)N(C3=C(C=C(C=N3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O)C(=O)N2)C5CC5

InChI

InChI=1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m1/s1

InChIKey

IVZWGLRSSHUFTI-WCYOCWRHSA-N

Compound name

(2R,3R,4R,5S,6R)-6-[(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	459.15105	212.9
[M+Na]+	481.13299	220.2
[M-H]-	457.13649	215.6
[M+NH4]+	476.17759	209.5
[M+K]+	497.10693	219.7
[M+H-H2O]+	441.14103	203.0
[M+HCOO]-	503.14197	215.9
[M+CH3COO]-	517.15762	217.0
[M+Na-2H]-	479.11844	210.6
[M]+	458.14322	211.7
[M]-	458.14432	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15105

212.9

[M+Na]+

481.13299

220.2

[M-H]-

457.13649

215.6

[M+NH4]+

476.17759

209.5

[M+K]+

497.10693

219.7

[M+H-H2O]+

441.14103

203.0

[M+HCOO]-

503.14197

215.9

[M+CH3COO]-

517.15762

217.0

[M+Na-2H]-

479.11844

210.6

[M]+

458.14322

211.7

[M]-

458.14432

211.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8-hydroxynevirapine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe