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

compound 2d structure
1
Annotation Hits

0
References

6
Patents

602.17206 Da
Monoisotopic Mass

8.4
XlogP (predicted)

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
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