791104-62-6 (C24H34N4O5S)

Structural Information

Molecular Formula

SMILES

CCC1=C(CN(C1=O)C(=O)NCCC2=CC(=CC=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C

InChI

InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-13-12-18-6-5-7-20(14-18)34(32,33)27-23(30)26-19-10-8-16(2)9-11-19/h5-7,14,16,19H,4,8-13,15H2,1-3H3,(H,25,31)(H2,26,27,30)

InChIKey

XBXROPCBZLGQMA-UHFFFAOYSA-N

Compound name

4-ethyl-3-methyl-N-[2-[3-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	491.232276	216.6
[M+Na]+	513.214218	217.9
[M-H]-	489.217724	223.7
[M+NH4]+	508.258823	223.5
[M+K]+	529.188158	213.8
[M+H-H2O]+	473.222260	207.8
[M+HCOO]-	535.223201	228.9
[M+CH3COO]-	549.238851	243.5
[M+Na-2H]-	511.199666	212.7
[M]+	490.22445142	216.1
[M]-	490.22554858	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.232276

216.6

[M+Na]+

513.214218

217.9

[M-H]-

489.217724

223.7

[M+NH4]+

508.258823

223.5

[M+K]+

529.188158

213.8

[M+H-H2O]+

473.222260

207.8

[M+HCOO]-

535.223201

228.9

[M+CH3COO]-

549.238851

243.5

[M+Na-2H]-

511.199666

212.7

[M]+

490.22445142

216.1

[M]-

490.22554858

216.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

791104-62-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe