CID 169501862

Irbesartan metabolite m8

Structural Information

Molecular Formula
C31H37N6O7
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN[N+](=N5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-35-37(34-27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)/p+1/t23-,24-,25+,26-,28+/m0/s1
InChIKey
FVBDVTHTYLLSQE-NLMMERCGSA-O
Compound name
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-2H-tetrazol-3-ium-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

605.2724 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.27968 238.9
[M+Na]+ 628.26162 240.5
[M-H]- 604.26512 246.0
[M+NH4]+ 623.30622 235.1
[M+K]+ 644.23556 230.3
[M+H-H2O]+ 588.26966 230.8
[M+HCOO]- 650.27060 240.2
[M+CH3COO]- 664.28625 243.1
[M+Na-2H]- 626.24707 230.2
[M]+ 605.27185 233.9
[M]- 605.27295 233.9
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.