PubChemLite - 84100-62-9 (C35H54N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=C(C=C(C(=C1)OC)NC(=O)CC(=O)C2=CC=C(C=C2)OC)OC

InChI

InChI=1S/C35H54N2O7S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37(2)45(40,41)34-27-32(43-4)30(25-33(34)44-5)36-35(39)26-31(38)28-20-22-29(42-3)23-21-28/h20-23,25,27H,6-19,24,26H2,1-5H3,(H,36,39)

InChIKey

JWXDECGPVODUNI-UHFFFAOYSA-N

Compound name

N-[4-[hexadecyl(methyl)sulfamoyl]-2,5-dimethoxyphenyl]-3-(4-methoxyphenyl)-3-oxopropanamide

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]+	647.37248	262.2
[M+Na]+	669.35442	260.1
[M-H]-	645.35792	266.7
[M+NH4]+	664.39902	256.0
[M+K]+	685.32836	256.7
[M+H-H2O]+	629.36246	250.1
[M+HCOO]-	691.36340	261.5
[M+CH3COO]-	705.37905	277.3
[M+Na-2H]-	667.33987	255.8
[M]+	646.36465	276.8
[M]-	646.36575	276.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.37248

262.2

[M+Na]+

669.35442

260.1

[M-H]-

645.35792

266.7

[M+NH4]+

664.39902

256.0

[M+K]+

685.32836

256.7

[M+H-H2O]+

629.36246

250.1

[M+HCOO]-

691.36340

261.5

[M+CH3COO]-

705.37905

277.3

[M+Na-2H]-

667.33987

255.8

[M]+

646.36465

276.8

[M]-

646.36575

276.8

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

84100-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe