PubChemLite - 1-naphthalenesulfonic acid, 4,4'-((2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene)bis(azo))bis- (C27H20N4O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N/N=C/3\C=C(C(=O)/C(=N\NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)/C3=O)CO

InChI

InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22+,31-25+

InChIKey

QYZJZOXEQZLXDY-AIWRBXEOSA-N

Compound name

4-[(2E)-2-[(5E)-3-(hydroxymethyl)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-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]+	609.07448	232.4
[M+Na]+	631.05642	238.2
[M-H]-	607.05992	240.8
[M+NH4]+	626.10102	233.8
[M+K]+	647.03036	233.4
[M+H-H2O]+	591.06446	221.8
[M+HCOO]-	653.06540	244.7
[M+CH3COO]-	667.08105	263.2
[M+Na-2H]-	629.04187	245.2
[M]+	608.06665	238.8
[M]-	608.06775	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.07448

232.4

[M+Na]+

631.05642

238.2

[M-H]-

607.05992

240.8

[M+NH4]+

626.10102

233.8

[M+K]+

647.03036

233.4

[M+H-H2O]+

591.06446

221.8

[M+HCOO]-

653.06540

244.7

[M+CH3COO]-

667.08105

263.2

[M+Na-2H]-

629.04187

245.2

[M]+

608.06665

238.8

[M]-

608.06775

238.8

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

1-naphthalenesulfonic acid, 4,4'-((2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene)bis(azo))bis-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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