PubChemLite - 72269-56-8 (C20H21N3O14S4)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)O)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C20H21N3O14S4/c1-23(38(25,26)8-7-37-41(33,34)35)13-4-3-12-9-18(40(30,31)32)19(20(24)15(12)10-13)22-21-16-6-5-14(36-2)11-17(16)39(27,28)29/h3-6,9-11,24H,7-8H2,1-2H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)

InChIKey

GMXYXRBCRFRKJH-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]-6-[methyl(2-sulfooxyethylsulfonyl)amino]naphthalene-2-sulfonic 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]+	655.99794	236.9
[M+Na]+	677.97988	230.8
[M-H]-	653.98338	221.3
[M+NH4]+	673.02448	224.5
[M+K]+	693.95382	230.4
[M+H-H2O]+	637.98792	227.7
[M+HCOO]-	699.98886	226.6
[M+CH3COO]-	714.00451	259.7
[M+Na-2H]-	675.96533	239.7
[M]+	654.99011	248.6
[M]-	654.99121	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.99794

236.9

[M+Na]+

677.97988

230.8

[M-H]-

653.98338

221.3

[M+NH4]+

673.02448

224.5

[M+K]+

693.95382

230.4

[M+H-H2O]+

637.98792

227.7

[M+HCOO]-

699.98886

226.6

[M+CH3COO]-

714.00451

259.7

[M+Na-2H]-

675.96533

239.7

[M]+

654.99011

248.6

[M]-

654.99121

248.6

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

72269-56-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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