CID 15956453

Chembl203970

Structural Information

Molecular Formula
C25H30N4O3
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCCCC(=O)O
InChI
InChI=1S/C25H30N4O3/c1-18(2)14-16-27-20-10-4-3-9-19(20)26-23(27)17-29-22-12-6-5-11-21(22)28(25(29)32)15-8-7-13-24(30)31/h3-6,9-12,18H,7-8,13-17H2,1-2H3,(H,30,31)
InChIKey
MBNDMNWIDJZURO-UHFFFAOYSA-N
Compound name
5-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.23178 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23906 209.1
[M+Na]+ 457.22100 218.2
[M-H]- 433.22450 212.5
[M+NH4]+ 452.26560 218.4
[M+K]+ 473.19494 211.2
[M+H-H2O]+ 417.22904 199.0
[M+HCOO]- 479.22998 225.3
[M+CH3COO]- 493.24563 229.7
[M+Na-2H]- 455.20645 206.9
[M]+ 434.23123 217.4
[M]- 434.23233 217.4
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.