CID 5276006

Schembl13904492

Structural Information

Molecular Formula
C37H32N4O4
SMILES
COC1=CC(=C(C=C1)C2=CC=C(C=C2)C(=O)N)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O
InChI
InChI=1S/C37H32N4O4/c1-45-28-14-15-29(22-7-9-23(10-8-22)35(38)42)30(21-28)32-17-11-24-19-25(12-16-31(24)39-32)36-40-33-20-26(37(43)44)13-18-34(33)41(36)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H2,38,42)(H,43,44)
InChIKey
FKDZBUKPQXAEKP-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-carbamoylphenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

596.2424 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.24968 243.7
[M+Na]+ 619.23162 247.3
[M-H]- 595.23512 254.7
[M+NH4]+ 614.27622 242.6
[M+K]+ 635.20556 239.4
[M+H-H2O]+ 579.23966 228.5
[M+HCOO]- 641.24060 253.4
[M+CH3COO]- 655.25625 247.0
[M+Na-2H]- 617.21707 239.6
[M]+ 596.24185 241.1
[M]- 596.24295 241.1
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

patents stripe