CID 15956450

Chembl427204

Structural Information

Molecular Formula
C22H24N4O3
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC(=O)O
InChI
InChI=1S/C22H24N4O3/c1-15(2)11-12-24-17-8-4-3-7-16(17)23-20(24)13-25-18-9-5-6-10-19(18)26(22(25)29)14-21(27)28/h3-10,15H,11-14H2,1-2H3,(H,27,28)
InChIKey
UQYQVUHMBQUDEB-UHFFFAOYSA-N
Compound name
2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.18484 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19212 195.8
[M+Na]+ 415.17406 206.4
[M-H]- 391.17756 199.8
[M+NH4]+ 410.21866 206.9
[M+K]+ 431.14800 199.9
[M+H-H2O]+ 375.18210 186.3
[M+HCOO]- 437.18304 213.2
[M+CH3COO]- 451.19869 205.5
[M+Na-2H]- 413.15951 195.2
[M]+ 392.18429 203.2
[M]- 392.18539 203.2
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.