PubChemLite - Schembl6226178 (C32H30N4O10S4)

Structural Information

Molecular Formula

SMILES

CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC(C)C(=O)O

InChI

InChI=1S/C32H30N4O10S4/c1-19(31(39)40)35-49(43,44)23-15-11-21(12-16-23)33-29(37)25-7-3-5-9-27(25)47-48-28-10-6-4-8-26(28)30(38)34-22-13-17-24(18-14-22)50(45,46)36-20(2)32(41)42/h3-20,35-36H,1-2H3,(H,33,37)(H,34,38)(H,39,40)(H,41,42)

InChIKey

ICMHJXLRRYBUNX-UHFFFAOYSA-N

Compound name

2-[[4-[[2-[[2-[[4-(1-carboxyethylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]phenyl]sulfonylamino]propanoic 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]+	759.09178	251.9
[M+Na]+	781.07372	264.4
[M-H]-	757.07722	258.3
[M+NH4]+	776.11832	259.4
[M+K]+	797.04766	251.6
[M+H-H2O]+	741.08176	244.2
[M+HCOO]-	803.08270	260.5
[M+CH3COO]-	817.09835	280.0
[M+Na-2H]-	779.05917	279.2
[M]+	758.08395	301.0
[M]-	758.08505	301.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.09178

251.9

[M+Na]+

781.07372

264.4

[M-H]-

757.07722

258.3

[M+NH4]+

776.11832

259.4

[M+K]+

797.04766

251.6

[M+H-H2O]+

741.08176

244.2

[M+HCOO]-

803.08270

260.5

[M+CH3COO]-

817.09835

280.0

[M+Na-2H]-

779.05917

279.2

[M]+

758.08395

301.0

[M]-

758.08505

301.0

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

Schembl6226178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe