CID 3749

Irbesartan

Structural Information

Molecular Formula
C25H28N6O
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
InChIKey
YOSHYTLCDANDAN-UHFFFAOYSA-N
Compound name
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2080
References

45497
Patents

428.23245 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.23973 202.6
[M+Na]+ 451.22167 209.4
[M-H]- 427.22517 209.6
[M+NH4]+ 446.26627 210.4
[M+K]+ 467.19561 201.5
[M+H-H2O]+ 411.22971 189.3
[M+HCOO]- 473.23065 216.2
[M+CH3COO]- 487.24630 209.6
[M+Na-2H]- 449.20712 197.1
[M]+ 428.23190 200.6
[M]- 428.23300 200.6
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.