PubChemLite - (4-sulfamoylphenyl) 2-[[2-(4-sulfamoylphenoxy)carbonylphenyl]disulfanyl]benzoate (C26H20N2O8S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)S(=O)(=O)N)SSC3=CC=CC=C3C(=O)OC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C26H20N2O8S4/c27-39(31,32)19-13-9-17(10-14-19)35-25(29)21-5-1-3-7-23(21)37-38-24-8-4-2-6-22(24)26(30)36-18-11-15-20(16-12-18)40(28,33)34/h1-16H,(H2,27,31,32)(H2,28,33,34)

InChIKey

JBOGGIGZWRUQFI-UHFFFAOYSA-N

Compound name

(4-sulfamoylphenyl) 2-[[2-(4-sulfamoylphenoxy)carbonylphenyl]disulfanyl]benzoate

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]+	617.01753	239.9
[M+Na]+	638.99947	242.1
[M-H]-	615.00297	245.5
[M+NH4]+	634.04407	238.9
[M+K]+	654.97341	232.3
[M+H-H2O]+	599.00751	229.9
[M+HCOO]-	661.00845	239.3
[M+CH3COO]-	675.02410	251.9
[M+Na-2H]-	636.98492	246.5
[M]+	616.00970	239.5
[M]-	616.01080	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.01753

239.9

[M+Na]+

638.99947

242.1

[M-H]-

615.00297

245.5

[M+NH4]+

634.04407

238.9

[M+K]+

654.97341

232.3

[M+H-H2O]+

599.00751

229.9

[M+HCOO]-

661.00845

239.3

[M+CH3COO]-

675.02410

251.9

[M+Na-2H]-

636.98492

246.5

[M]+

616.00970

239.5

[M]-

616.01080

239.5

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

(4-sulfamoylphenyl) 2-[[2-(4-sulfamoylphenoxy)carbonylphenyl]disulfanyl]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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