CID 5276059
Schembl13904624
Structural Information
- Molecular Formula
- C35H27ClN4O4
- 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)[N+](=O)[O-])C7=CC=C(C=C7)Cl
- InChI
- InChI=1S/C35H27ClN4O4/c36-25-11-6-21(7-12-25)28-14-13-27(40(43)44)20-29(28)31-16-8-22-18-23(9-15-30(22)37-31)34-38-32-19-24(35(41)42)10-17-33(32)39(34)26-4-2-1-3-5-26/h6-20,26H,1-5H2,(H,41,42)
- InChIKey
- VLHAEAMPFYTUSN-UHFFFAOYSA-N
- Compound name
- 2-[2-[2-(4-chlorophenyl)-5-nitrophenyl]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]+ | 603.17934 | 243.6 |
[M+Na]+ | 625.16128 | 246.4 |
[M-H]- | 601.16478 | 254.4 |
[M+NH4]+ | 620.20588 | 242.4 |
[M+K]+ | 641.13522 | 233.7 |
[M+H-H2O]+ | 585.16932 | 232.0 |
[M+HCOO]- | 647.17026 | 250.0 |
[M+CH3COO]- | 661.18591 | 252.0 |
[M+Na-2H]- | 623.14673 | 242.9 |
[M]+ | 602.17151 | 241.4 |
[M]- | 602.17261 | 241.4 |
Literature stripe
No literature data available for this compound.