CID 131769937

3-hydroxynevirapine glucuronide

Structural Information

Molecular Formula
C21H22N4O8
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

compound 2d structure
3
Annotation Hits

0
References

3
Patents

458.14377 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe