CID 5276065

Schembl4124725

Structural Information

Molecular Formula
C32H31N3O4
SMILES
COCCOC1=CC=CC(=C1)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O
InChI
InChI=1S/C32H31N3O4/c1-38-16-17-39-26-9-5-6-21(19-26)27-13-10-22-18-23(11-14-28(22)33-27)31-34-29-20-24(32(36)37)12-15-30(29)35(31)25-7-3-2-4-8-25/h5-6,9-15,18-20,25H,2-4,7-8,16-17H2,1H3,(H,36,37)
InChIKey
VUARPOCKJGFXGY-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[2-[3-(2-methoxyethoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

521.23145 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.23873 228.3
[M+Na]+ 544.22067 232.9
[M-H]- 520.22417 236.6
[M+NH4]+ 539.26527 231.4
[M+K]+ 560.19461 225.3
[M+H-H2O]+ 504.22871 213.9
[M+HCOO]- 566.22965 239.5
[M+CH3COO]- 580.24530 233.3
[M+Na-2H]- 542.20612 226.3
[M]+ 521.23090 228.7
[M]- 521.23200 228.7
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.