CID 6480889

Chembl362572

Structural Information

Molecular Formula
C28H33N3O5S
SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCCC5
InChI
InChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
InChIKey
CINUYJKAROEXOH-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.2141 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.22138 223.7
[M+Na]+ 546.20332 226.5
[M-H]- 522.20682 230.7
[M+NH4]+ 541.24792 226.7
[M+K]+ 562.17726 220.7
[M+H-H2O]+ 506.21136 213.4
[M+HCOO]- 568.21230 227.0
[M+CH3COO]- 582.22795 228.1
[M+Na-2H]- 544.18877 219.1
[M]+ 523.21355 221.4
[M]- 523.21465 221.4
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.