PubChemLite - 68015-60-1 (C27H26N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2N)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC=C4N

InChI

InChI=1S/C27H26N2O6S2/c1-27(2,19-11-15-21(16-12-19)34-36(30,31)25-9-5-3-7-23(25)28)20-13-17-22(18-14-20)35-37(32,33)26-10-6-4-8-24(26)29/h3-18H,28-29H2,1-2H3

InChIKey

XSHPYHIIELUPAR-UHFFFAOYSA-N

Compound name

[4-[2-[4-(2-aminophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-aminobenzenesulfonate

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]+	539.13048	226.2
[M+Na]+	561.11242	231.1
[M-H]-	537.11592	236.3
[M+NH4]+	556.15702	229.5
[M+K]+	577.08636	224.9
[M+H-H2O]+	521.12046	215.5
[M+HCOO]-	583.12140	236.1
[M+CH3COO]-	597.13705	245.1
[M+Na-2H]-	559.09787	231.4
[M]+	538.12265	228.9
[M]-	538.12375	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.13048

226.2

[M+Na]+

561.11242

231.1

[M-H]-

537.11592

236.3

[M+NH4]+

556.15702

229.5

[M+K]+

577.08636

224.9

[M+H-H2O]+

521.12046

215.5

[M+HCOO]-

583.12140

236.1

[M+CH3COO]-

597.13705

245.1

[M+Na-2H]-

559.09787

231.4

[M]+

538.12265

228.9

[M]-

538.12375

228.9

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

68015-60-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe