CID 5276058

Schembl13904614

Structural Information

Molecular Formula
C37H33N3O3
SMILES
CC1=CC=C(C=C1)C2=C(C=C(C=C2)OC)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O
InChI
InChI=1S/C37H33N3O3/c1-23-8-10-24(11-9-23)30-16-15-29(43-2)22-31(30)33-18-12-25-20-26(13-17-32(25)38-33)36-39-34-21-27(37(41)42)14-19-35(34)40(36)28-6-4-3-5-7-28/h8-22,28H,3-7H2,1-2H3,(H,41,42)
InChIKey
BJNIBDUHBVLDAH-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[2-[5-methoxy-2-(4-methylphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

567.2522 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25948 243.2
[M+Na]+ 590.24142 248.3
[M-H]- 566.24492 254.5
[M+NH4]+ 585.28602 244.0
[M+K]+ 606.21536 239.0
[M+H-H2O]+ 550.24946 227.3
[M+HCOO]- 612.25040 253.0
[M+CH3COO]- 626.26605 247.2
[M+Na-2H]- 588.22687 238.8
[M]+ 567.25165 241.5
[M]- 567.25275 241.5
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.