CID 5275451

Chembl369319

Structural Information

Molecular Formula
C32H34N2O4
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=C(C=C3)OCC4=CC=CC=C4)C5CCCCC5
InChI
InChI=1S/C32H34N2O4/c1-33(2)29(35)20-34-28-19-25(32(36)37)15-18-27(28)30(23-11-7-4-8-12-23)31(34)24-13-16-26(17-14-24)38-21-22-9-5-3-6-10-22/h3,5-6,9-10,13-19,23H,4,7-8,11-12,20-21H2,1-2H3,(H,36,37)
InChIKey
VNEYLOUNWHERRV-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.25186 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.25914 225.9
[M+Na]+ 533.24108 228.0
[M-H]- 509.24458 237.0
[M+NH4]+ 528.28568 231.7
[M+K]+ 549.21502 222.9
[M+H-H2O]+ 493.24912 213.7
[M+HCOO]- 555.25006 241.3
[M+CH3COO]- 569.26571 231.9
[M+Na-2H]- 531.22653 221.2
[M]+ 510.25131 226.0
[M]- 510.25241 226.0
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.