PubChemLite - Cuprate(3-), (5-(acetylamino)-4-(hydroxy-kappao)-3-(2-(2-(hydroxy-kappao)-5-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl-kappan1)-2,7-naphthalenedisulfonato(5-))-, sodium (1:3) (C20H19N3O15S4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C20H19N3O15S4/c1-10(24)21-15-9-13(40(29,30)31)6-11-7-17(41(32,33)34)19(20(26)18(11)15)23-22-14-8-12(2-3-16(14)25)39(27,28)5-4-38-42(35,36)37/h2-3,6-9,25-26H,4-5H2,1H3,(H,21,24)(H,29,30,31)(H,32,33,34)(H,35,36,37)

InChIKey

JUUMGKQZVWHRAS-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic 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]+	669.97718	219.6
[M+Na]+	691.95912	231.0
[M-H]-	667.96262	222.0
[M+NH4]+	687.00372	225.1
[M+K]+	707.93306	218.5
[M+H-H2O]+	651.96716	208.9
[M+HCOO]-	713.96810	227.1
[M+CH3COO]-	727.98375	259.7
[M+Na-2H]-	689.94457	240.7
[M]+	668.96935	248.4
[M]-	668.97045	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.97718

219.6

[M+Na]+

691.95912

231.0

[M-H]-

667.96262

222.0

[M+NH4]+

687.00372

225.1

[M+K]+

707.93306

218.5

[M+H-H2O]+

651.96716

208.9

[M+HCOO]-

713.96810

227.1

[M+CH3COO]-

727.98375

259.7

[M+Na-2H]-

689.94457

240.7

[M]+

668.96935

248.4

[M]-

668.97045

248.4

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

Cuprate(3-), (5-(acetylamino)-4-(hydroxy-kappao)-3-(2-(2-(hydroxy-kappao)-5-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl-kappan1)-2,7-naphthalenedisulfonato(5-))-, sodium (1:3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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