CID 6480932

Chembl190428

Structural Information

Molecular Formula
C31H39N3O4
SMILES
CN(C)C1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=C(C=C4)OC)C5CCCCC5
InChI
InChI=1S/C31H39N3O4/c1-32(2)24-15-17-33(18-16-24)28(35)20-34-27-19-23(31(36)37)11-14-26(27)29(21-7-5-4-6-8-21)30(34)22-9-12-25(38-3)13-10-22/h9-14,19,21,24H,4-8,15-18,20H2,1-3H3,(H,36,37)
InChIKey
AFAOLIDNHKFFAP-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.29407 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.30135 227.1
[M+Na]+ 540.28329 227.7
[M-H]- 516.28679 236.2
[M+NH4]+ 535.32789 231.4
[M+K]+ 556.25723 223.0
[M+H-H2O]+ 500.29133 214.7
[M+HCOO]- 562.29227 237.4
[M+CH3COO]- 576.30792 250.1
[M+Na-2H]- 538.26874 219.7
[M]+ 517.29352 223.8
[M]- 517.29462 223.8
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.