CID 5276088

Schembl13904659

Structural Information

Molecular Formula
C36H31N3O4
SMILES
COC1=CC(=C(C=C1)C2=CC=C(C=C2)O)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O
InChI
InChI=1S/C36H31N3O4/c1-43-28-14-15-29(22-7-12-27(40)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)37-32)35-38-33-20-25(36(41)42)11-18-34(33)39(35)26-5-3-2-4-6-26/h7-21,26,40H,2-6H2,1H3,(H,41,42)
InChIKey
GJIPWSSEYVBZQW-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[2-[2-(4-hydroxyphenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

569.23145 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.23873 239.6
[M+Na]+ 592.22067 244.4
[M-H]- 568.22417 250.0
[M+NH4]+ 587.26527 239.7
[M+K]+ 608.19461 235.8
[M+H-H2O]+ 552.22871 224.3
[M+HCOO]- 614.22965 248.6
[M+CH3COO]- 628.24530 243.4
[M+Na-2H]- 590.20612 236.0
[M]+ 569.23090 237.5
[M]- 569.23200 237.5
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.