PubChemLite - 4-hydroxy-7-({4-[(5-hydroxy-7-sulfo(2-naphthyl))amino]-2,3-dioxocyclobut-1(4)-enyl}amino)naphthalene-2-sulfonic acid (C24H16N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(C=C2C=C1NC3=C(C(=O)C3=O)NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C24H16N2O10S2/c27-19-9-15(37(31,32)33)7-11-5-13(1-3-17(11)19)25-21-22(24(30)23(21)29)26-14-2-4-18-12(6-14)8-16(10-20(18)28)38(34,35)36/h1-10,25-28H,(H,31,32,33)(H,34,35,36)

InChIKey

YLIKTMMNIZUWKI-UHFFFAOYSA-N

Compound name

4-hydroxy-7-[[2-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]-3,4-dioxocyclobuten-1-yl]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]+	557.03194	221.8
[M+Na]+	579.01388	224.6
[M-H]-	555.01738	225.8
[M+NH4]+	574.05848	217.2
[M+K]+	594.98782	224.5
[M+H-H2O]+	539.02192	204.7
[M+HCOO]-	601.02286	227.3
[M+CH3COO]-	615.03851	247.7
[M+Na-2H]-	576.99933	229.1
[M]+	556.02411	236.1
[M]-	556.02521	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.03194

221.8

[M+Na]+

579.01388

224.6

[M-H]-

555.01738

225.8

[M+NH4]+

574.05848

217.2

[M+K]+

594.98782

224.5

[M+H-H2O]+

539.02192

204.7

[M+HCOO]-

601.02286

227.3

[M+CH3COO]-

615.03851

247.7

[M+Na-2H]-

576.99933

229.1

[M]+

556.02411

236.1

[M]-

556.02521

236.1

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

4-hydroxy-7-({4-[(5-hydroxy-7-sulfo(2-naphthyl))amino]-2,3-dioxocyclobut-1(4)-enyl}amino)naphthalene-2-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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