PubChemLite - 3-hydroxynevirapine glucuronide (C21H22N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=C1O)N(C3=C(C=CC=N3)C(=N2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5CC5

InChI

InChI=1S/C21H22N4O8/c1-8-11(26)7-23-18-12(8)24-19(10-3-2-6-22-17(10)25(18)9-4-5-9)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-3,6-7,9,13-16,21,26-29H,4-5H2,1H3,(H,30,31)/t13-,14-,15+,16-,21?/m0/s1

InChIKey

GDAAYOYNGMRKSI-IQSUWLOCSA-N

Compound name

(2S,3S,4S,5R)-6-[(2-cyclopropyl-6-hydroxy-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-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	220.9
[M-H]-	457.13649	216.0
[M+NH4]+	476.17759	209.7
[M+K]+	497.10693	220.9
[M+H-H2O]+	441.14103	203.0
[M+HCOO]-	503.14197	217.2
[M+CH3COO]-	517.15762	217.5
[M+Na-2H]-	479.11844	211.4
[M]+	458.14322	213.4
[M]-	458.14432	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15105

212.9

[M+Na]+

481.13299

220.9

[M-H]-

457.13649

216.0

[M+NH4]+

476.17759

209.7

[M+K]+

497.10693

220.9

[M+H-H2O]+

441.14103

203.0

[M+HCOO]-

503.14197

217.2

[M+CH3COO]-

517.15762

217.5

[M+Na-2H]-

479.11844

211.4

[M]+

458.14322

213.4

[M]-

458.14432

213.4

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

3-hydroxynevirapine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe