CID 15956452

Chembl383003

Structural Information

Molecular Formula
C24H28N4O3
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCCC(=O)O
InChI
InChI=1S/C24H28N4O3/c1-17(2)13-15-26-19-9-4-3-8-18(19)25-22(26)16-28-21-11-6-5-10-20(21)27(24(28)31)14-7-12-23(29)30/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,29,30)
InChIKey
FRLWPWGGWGPAFU-UHFFFAOYSA-N
Compound name
4-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.21616 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22344 204.7
[M+Na]+ 443.20538 214.3
[M-H]- 419.20888 208.3
[M+NH4]+ 438.24998 214.6
[M+K]+ 459.17932 207.5
[M+H-H2O]+ 403.21342 194.8
[M+HCOO]- 465.21436 221.3
[M+CH3COO]- 479.23001 213.4
[M+Na-2H]- 441.19083 203.0
[M]+ 420.21561 212.7
[M]- 420.21671 212.7
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.