PubChemLite - S-15176 difumarate salt (C31H48N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SCCCN2CCN(CC2)CC3=C(C(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C31H48N2O4S/c1-30(2,3)24-19-23(20-25(27(24)34)31(4,5)6)38-18-10-13-32-14-16-33(17-15-32)21-22-11-12-26(35-7)29(37-9)28(22)36-8/h11-12,19-20,34H,10,13-18,21H2,1-9H3

InChIKey

GMNFEHDZQAODON-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propylsulfanyl]phenol

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]+	545.34078	239.4
[M+Na]+	567.32272	242.2
[M-H]-	543.32622	243.6
[M+NH4]+	562.36732	242.2
[M+K]+	583.29666	237.0
[M+H-H2O]+	527.33076	228.7
[M+HCOO]-	589.33170	243.4
[M+CH3COO]-	603.34735	251.6
[M+Na-2H]-	565.30817	233.9
[M]+	544.33295	245.8
[M]-	544.33405	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.34078

239.4

[M+Na]+

567.32272

242.2

[M-H]-

543.32622

243.6

[M+NH4]+

562.36732

242.2

[M+K]+

583.29666

237.0

[M+H-H2O]+

527.33076

228.7

[M+HCOO]-

589.33170

243.4

[M+CH3COO]-

603.34735

251.6

[M+Na-2H]-

565.30817

233.9

[M]+

544.33295

245.8

[M]-

544.33405

245.8

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

S-15176 difumarate salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe