PubChemLite - 114747-29-4 (C39H55ClN4O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)CN(C2=O)CC3=CC=CC=C3

InChI

InChI=1S/C39H55ClN4O7S/c1-6-7-8-9-10-11-12-13-14-18-23-52(50,51)27-28(2)36(47)41-30-21-22-31(40)32(24-30)42-37(48)34(35(46)39(3,4)5)44-33(45)26-43(38(44)49)25-29-19-16-15-17-20-29/h15-17,19-22,24,28,34H,6-14,18,23,25-27H2,1-5H3,(H,41,47)(H,42,48)

InChIKey

GHNMACTXQBJLNS-UHFFFAOYSA-N

Compound name

2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]phenyl]-4,4-dimethyl-3-oxopentanamide

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]+	759.35528	278.7
[M+Na]+	781.33722	275.3
[M-H]-	757.34072	283.5
[M+NH4]+	776.38182	274.0
[M+K]+	797.31116	270.7
[M+H-H2O]+	741.34526	269.5
[M+HCOO]-	803.34620	278.7
[M+CH3COO]-	817.36185	290.8
[M+Na-2H]-	779.32267	270.3
[M]+	758.34745	288.6
[M]-	758.34855	288.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.35528

278.7

[M+Na]+

781.33722

275.3

[M-H]-

757.34072

283.5

[M+NH4]+

776.38182

274.0

[M+K]+

797.31116

270.7

[M+H-H2O]+

741.34526

269.5

[M+HCOO]-

803.34620

278.7

[M+CH3COO]-

817.36185

290.8

[M+Na-2H]-

779.32267

270.3

[M]+

758.34745

288.6

[M]-

758.34855

288.6

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

114747-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe