CID 15956451

Chembl379454

Structural Information

Molecular Formula
C23H26N4O3
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCC(=O)O
InChI
InChI=1S/C23H26N4O3/c1-16(2)11-13-25-18-8-4-3-7-17(18)24-21(25)15-27-20-10-6-5-9-19(20)26(23(27)30)14-12-22(28)29/h3-10,16H,11-15H2,1-2H3,(H,28,29)
InChIKey
ZDRNEXBYLXMXII-UHFFFAOYSA-N
Compound name
3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.2005 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20778 200.3
[M+Na]+ 429.18972 210.3
[M-H]- 405.19322 204.1
[M+NH4]+ 424.23432 210.8
[M+K]+ 445.16366 203.7
[M+H-H2O]+ 389.19776 190.6
[M+HCOO]- 451.19870 217.3
[M+CH3COO]- 465.21435 209.4
[M+Na-2H]- 427.17517 199.1
[M]+ 406.19995 208.0
[M]- 406.20105 208.0
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.