CID 131769925

12-hydroxynevirapine glucuronide

Structural Information

Molecular Formula
C21H22N4O8
SMILES
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=N2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5CC5O
InChI
InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(9-3-2-5-22-17(9)25(18)10-7-11(10)26)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-6,10-11,13-16,21,26-29H,7H2,1H3,(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1
InChIKey
UVZMQJUCOZEMQZ-RDPCRGLVSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-(2-hydroxycyclopropyl)-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]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

458.14377 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15105 213.3
[M+Na]+ 481.13299 224.5
[M+NH4]+ 476.17759 216.0
[M+K]+ 497.10693 224.0
[M-H]- 457.13649 220.8
[M+Na-2H]- 479.11844 214.9
[M]+ 458.14322 217.8
[M]- 458.14432 217.8
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