CID 5276114

Schembl4125017

Structural Information

Molecular Formula
C31H29N3O4
SMILES
COC1=CC(=CC(=C1)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)OC
InChI
InChI=1S/C31H29N3O4/c1-37-24-15-22(16-25(18-24)38-2)27-11-8-19-14-20(9-12-26(19)32-27)30-33-28-17-21(31(35)36)10-13-29(28)34(30)23-6-4-3-5-7-23/h8-18,23H,3-7H2,1-2H3,(H,35,36)
InChIKey
LNWFURDURQVASY-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[2-(3,5-dimethoxyphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

507.21582 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.22310 225.7
[M+Na]+ 530.20504 231.7
[M-H]- 506.20854 234.7
[M+NH4]+ 525.24964 229.7
[M+K]+ 546.17898 224.3
[M+H-H2O]+ 490.21308 211.7
[M+HCOO]- 552.21402 237.2
[M+CH3COO]- 566.22967 231.4
[M+Na-2H]- 528.19049 223.4
[M]+ 507.21527 226.3
[M]- 507.21637 226.3
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.