PubChemLite - Ethanol, 2,2'-((3-methyl-4-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)phenyl)imino)bis-, bis(hydrogen sulfate) (ester), sodium salt (C19H25N3O14S4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N(CCOS(=O)(=O)O)CCOS(=O)(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C19H25N3O14S4/c1-15-14-17(22(8-10-34-38(25,26)27)9-11-35-39(28,29)30)4-7-19(15)21-20-16-2-5-18(6-3-16)37(23,24)13-12-36-40(31,32)33/h2-7,14H,8-13H2,1H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)

InChIKey

SVCGZQKPYPLPLT-UHFFFAOYSA-N

Compound name

2-[4-[[4-[bis(2-sulfooxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

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]+	648.02918	240.1
[M+Na]+	670.01112	236.6
[M-H]-	646.01462	239.1
[M+NH4]+	665.05572	236.4
[M+K]+	685.98506	231.0
[M+H-H2O]+	630.01916	229.2
[M+HCOO]-	692.02010	239.6
[M+CH3COO]-	706.03575	255.8
[M+Na-2H]-	667.99657	255.2
[M]+	647.02135	245.9
[M]-	647.02245	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.02918

240.1

[M+Na]+

670.01112

236.6

[M-H]-

646.01462

239.1

[M+NH4]+

665.05572

236.4

[M+K]+

685.98506

231.0

[M+H-H2O]+

630.01916

229.2

[M+HCOO]-

692.02010

239.6

[M+CH3COO]-

706.03575

255.8

[M+Na-2H]-

667.99657

255.2

[M]+

647.02135

245.9

[M]-

647.02245

245.9

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

Ethanol, 2,2'-((3-methyl-4-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)phenyl)imino)bis-, bis(hydrogen sulfate) (ester), sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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