PubChemLite - Solasulfone (C30H32N2O14S5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(CC(C4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C30H32N2O14S5/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)

InChIKey

HCCUQCPVNVAHMV-UHFFFAOYSA-N

Compound name

1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid

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]+	805.05298	231.8
[M+Na]+	827.03492	245.7
[M-H]-	803.03842	238.2
[M+NH4]+	822.07952	239.2
[M+K]+	843.00886	230.8
[M+H-H2O]+	787.04296	218.4
[M+HCOO]-	849.04390	240.9
[M+CH3COO]-	863.05955	269.2
[M+Na-2H]-	825.02037	253.2
[M]+	804.04515	272.0
[M]-	804.04625	272.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.05298

231.8

[M+Na]+

827.03492

245.7

[M-H]-

803.03842

238.2

[M+NH4]+

822.07952

239.2

[M+K]+

843.00886

230.8

[M+H-H2O]+

787.04296

218.4

[M+HCOO]-

849.04390

240.9

[M+CH3COO]-

863.05955

269.2

[M+Na-2H]-

825.02037

253.2

[M]+

804.04515

272.0

[M]-

804.04625

272.0

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

Solasulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe