CID 5276021

1-cyclohexyl-2-[4-(4-hydroxybutylamino)-6-quinolyl]benzimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C27H30N4O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=CN=C5C=C4)NCCCCO
InChI
InChI=1S/C27H30N4O3/c32-15-5-4-13-28-23-12-14-29-22-10-8-18(16-21(22)23)26-30-24-17-19(27(33)34)9-11-25(24)31(26)20-6-2-1-3-7-20/h8-12,14,16-17,20,32H,1-7,13,15H2,(H,28,29)(H,33,34)
InChIKey
DSZBAUZRZQEQHJ-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[4-(4-hydroxybutylamino)quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.23178 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23906 210.0
[M+Na]+ 481.22100 214.3
[M-H]- 457.22450 214.3
[M+NH4]+ 476.26560 215.7
[M+K]+ 497.19494 206.4
[M+H-H2O]+ 441.22904 198.0
[M+HCOO]- 503.22998 221.8
[M+CH3COO]- 517.24563 215.6
[M+Na-2H]- 479.20645 210.2
[M]+ 458.23123 208.2
[M]- 458.23233 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.