CID 131750716

Candesartan n2-glucuronide

Structural Information

Molecular Formula
C30H28N6O9
SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1
InChIKey
RGWIRVSYWBHDIC-XOEMIVIESA-N
Compound name
3-[[4-[2-[1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.1918 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.19908 235.5
[M+Na]+ 639.18102 239.8
[M-H]- 615.18452 242.1
[M+NH4]+ 634.22562 228.2
[M+K]+ 655.15496 236.4
[M+H-H2O]+ 599.18906 224.2
[M+HCOO]- 661.19000 239.3
[M+CH3COO]- 675.20565 238.3
[M+Na-2H]- 637.16647 219.6
[M]+ 616.19125 238.2
[M]- 616.19235 238.2
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

No patent data available for this compound.