PubChemLite - 66037-08-9 (C40H63ClN4O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(=NC2=C(C=C(C=C2)N(CC)CCO)C)C(=O)C(C)(C)C

InChI

InChI=1S/C40H63ClN4O5S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-28-51(49,50)44-32-22-24-34(41)36(30-32)43-39(48)37(38(47)40(4,5)6)42-35-25-23-33(29-31(35)3)45(8-2)26-27-46/h22-25,29-30,44,46H,7-21,26-28H2,1-6H3,(H,43,48)

InChIKey

XBWGLHVUPICTPS-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-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]+	747.42808	286.6
[M+Na]+	769.41002	293.2
[M+NH4]+	764.45462	284.7
[M+K]+	785.38396	285.2
[M-H]-	745.41352	279.3
[M+Na-2H]-	767.39547	286.6
[M]+	746.42025	282.7
[M]-	746.42135	282.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.42808

286.6

[M+Na]+

769.41002

293.2

[M+NH4]+

764.45462

284.7

[M+K]+

785.38396

285.2

[M-H]-

745.41352

279.3

[M+Na-2H]-

767.39547

286.6

[M]+

746.42025

282.7

[M]-

746.42135

282.7

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

66037-08-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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