CID 5275440

Chembl369320

Structural Information

Molecular Formula
C28H27NO2
SMILES
C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H27NO2/c30-28(31)23-16-17-24-25(18-23)29(19-20-10-4-1-5-11-20)27(22-14-8-3-9-15-22)26(24)21-12-6-2-7-13-21/h1,3-5,8-11,14-18,21H,2,6-7,12-13,19H2,(H,30,31)
InChIKey
HPUSEFKSQFHCPA-UHFFFAOYSA-N
Compound name
1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

409.2042 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.21148 201.4
[M+Na]+ 432.19342 206.2
[M-H]- 408.19692 211.5
[M+NH4]+ 427.23802 211.4
[M+K]+ 448.16736 198.2
[M+H-H2O]+ 392.20146 190.1
[M+HCOO]- 454.20240 217.5
[M+CH3COO]- 468.21805 209.3
[M+Na-2H]- 430.17887 199.9
[M]+ 409.20365 197.9
[M]- 409.20475 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe