CID 5276025

Schembl4125601

Structural Information

Molecular Formula
C31H28N4O5
SMILES
CCOC1=C(C=C(C=C1)[N+](=O)[O-])C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O
InChI
InChI=1S/C31H28N4O5/c1-2-40-29-15-11-23(35(38)39)18-24(29)26-13-8-19-16-20(9-12-25(19)32-26)30-33-27-17-21(31(36)37)10-14-28(27)34(30)22-6-4-3-5-7-22/h8-18,22H,2-7H2,1H3,(H,36,37)
InChIKey
HBOCROPDYWXGHZ-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[2-(2-ethoxy-5-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

536.206 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.21328 228.3
[M+Na]+ 559.19522 230.8
[M-H]- 535.19872 237.0
[M+NH4]+ 554.23982 229.6
[M+K]+ 575.16916 219.9
[M+H-H2O]+ 519.20326 218.3
[M+HCOO]- 581.20420 240.2
[M+CH3COO]- 595.21985 242.4
[M+Na-2H]- 557.18067 229.4
[M]+ 536.20545 225.8
[M]- 536.20655 225.8
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

No patent data available for this compound.