CID 10047287

O-desethyl candesartan

Structural Information

Molecular Formula
C22H16N6O3
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)CN3C4=C(C=CC=C4NC3=O)C(=O)O)C5=NNN=N5
InChI
InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
InChIKey
KLCPKPIDOPBIQW-UHFFFAOYSA-N
Compound name
2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

412.1284 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.135676 194.7
[M+Na]+ 435.117618 204.6
[M-H]- 411.121124 199.5
[M+NH4]+ 430.162223 198.8
[M+K]+ 451.091558 195.4
[M+H-H2O]+ 395.125660 183.2
[M+HCOO]- 457.126601 208.5
[M+CH3COO]- 471.142251 202.4
[M+Na-2H]- 433.103066 195.0
[M]+ 412.12785142 194.8
[M]- 412.12894858 194.8
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

patents stripe