CID 15956454

Chembl203794

Structural Information

Molecular Formula
C26H32N4O3
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCCCCC(=O)O
InChI
InChI=1S/C26H32N4O3/c1-19(2)15-17-28-21-11-6-5-10-20(21)27-24(28)18-30-23-13-8-7-12-22(23)29(26(30)33)16-9-3-4-14-25(31)32/h5-8,10-13,19H,3-4,9,14-18H2,1-2H3,(H,31,32)
InChIKey
QQJUPYVQKWDWRH-UHFFFAOYSA-N
Compound name
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.24744 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.25472 213.5
[M+Na]+ 471.23666 222.0
[M-H]- 447.24016 216.7
[M+NH4]+ 466.28126 222.2
[M+K]+ 487.21060 214.9
[M+H-H2O]+ 431.24470 203.2
[M+HCOO]- 493.24564 229.4
[M+CH3COO]- 507.26129 232.5
[M+Na-2H]- 469.22211 210.8
[M]+ 448.24689 222.0
[M]- 448.24799 222.0
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.