CID 131769984

Candesartan o-glucuronide

Structural Information

Molecular Formula
C30H28N6O9
SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25-,29?/m0/s1
InChIKey
IQMPSFXZXNRDMY-GPKAUORGSA-N
Compound name
(2S,3S,4S,5R)-6-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.1918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.19908 233.4
[M+Na]+ 639.18102 237.0
[M-H]- 615.18452 239.6
[M+NH4]+ 634.22562 226.0
[M+K]+ 655.15496 233.6
[M+H-H2O]+ 599.18906 221.9
[M+HCOO]- 661.19000 237.3
[M+CH3COO]- 675.20565 236.1
[M+Na-2H]- 637.16647 218.2
[M]+ 616.19125 235.6
[M]- 616.19235 235.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.