CID 6480913

Chembl373140

Structural Information

Molecular Formula
C27H31N3O5S
SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCC5
InChI
InChI=1S/C27H31N3O5S/c1-36(34,35)29-15-13-28(14-16-29)24(31)18-30-23-17-21(27(32)33)11-12-22(23)25(19-7-5-6-8-19)26(30)20-9-3-2-4-10-20/h2-4,9-12,17,19H,5-8,13-16,18H2,1H3,(H,32,33)
InChIKey
YZKMCBCPFSVJFA-UHFFFAOYSA-N
Compound name
3-cyclopentyl-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

509.19846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.20574 221.1
[M+Na]+ 532.18768 225.4
[M-H]- 508.19118 229.7
[M+NH4]+ 527.23228 227.1
[M+K]+ 548.16162 220.3
[M+H-H2O]+ 492.19572 212.8
[M+HCOO]- 554.19666 227.4
[M+CH3COO]- 568.21231 227.0
[M+Na-2H]- 530.17313 214.9
[M]+ 509.19791 221.3
[M]- 509.19901 221.3
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.