CID 5276016

Schembl13904501

Structural Information

Molecular Formula
C37H30ClN3O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)OCC(=O)O)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C37H30ClN3O5/c38-26-11-6-22(7-12-26)29-14-13-28(46-21-35(42)43)20-30(29)32-16-8-23-18-24(9-15-31(23)39-32)36-40-33-19-25(37(44)45)10-17-34(33)41(36)27-4-2-1-3-5-27/h6-20,27H,1-5,21H2,(H,42,43)(H,44,45)
InChIKey
RTUGKMQUDIXATR-UHFFFAOYSA-N
Compound name
2-[2-[5-(carboxymethoxy)-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

631.1874 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.19468 247.8
[M+Na]+ 654.17662 252.2
[M-H]- 630.18012 257.8
[M+NH4]+ 649.22122 246.1
[M+K]+ 670.15056 244.3
[M+H-H2O]+ 614.18466 232.8
[M+HCOO]- 676.18560 251.5
[M+CH3COO]- 690.20125 250.8
[M+Na-2H]- 652.16207 243.1
[M]+ 631.18685 249.1
[M]- 631.18795 249.1
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