PubChemLite - Benzenesulfonic acid, 4-((2-(2-(2,5-dimethoxy-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-1,3-dioxobutyl)amino)-5-methoxy-2-methyl- (C22H27N3O14S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1S(=O)(=O)O)OC)NC(=O)C(C(=O)C)N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)O)OC

InChI

InChI=1S/C22H27N3O14S3/c1-12-8-14(16(36-3)10-19(12)41(30,31)32)23-22(27)21(13(2)26)25-24-15-9-18(38-5)20(11-17(15)37-4)40(28,29)7-6-39-42(33,34)35/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35)

InChIKey

PFHABTXROYOMKR-UHFFFAOYSA-N

Compound name

4-[[2-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic 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]+	654.07278	235.6
[M+Na]+	676.05472	233.3
[M-H]-	652.05822	230.5
[M+NH4]+	671.09932	233.9
[M+K]+	692.02866	232.0
[M+H-H2O]+	636.06276	225.3
[M+HCOO]-	698.06370	238.0
[M+CH3COO]-	712.07935	265.7
[M+Na-2H]-	674.04017	242.9
[M]+	653.06495	226.2
[M]-	653.06605	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.07278

235.6

[M+Na]+

676.05472

233.3

[M-H]-

652.05822

230.5

[M+NH4]+

671.09932

233.9

[M+K]+

692.02866

232.0

[M+H-H2O]+

636.06276

225.3

[M+HCOO]-

698.06370

238.0

[M+CH3COO]-

712.07935

265.7

[M+Na-2H]-

674.04017

242.9

[M]+

653.06495

226.2

[M]-

653.06605

226.2

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

Benzenesulfonic acid, 4-((2-(2-(2,5-dimethoxy-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-1,3-dioxobutyl)amino)-5-methoxy-2-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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