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
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 |
Literature stripe
No literature data available for this compound.