PubChemLite - 4404-39-1 (C25H22N4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)C)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N

InChI

InChI=1S/C25H22N4O7S2/c1-14-3-7-18(8-4-14)37(32,33)23-12-17(27-15(2)30)6-10-21(23)28-29-25-20(26)9-5-16-11-19(38(34,35)36)13-22(31)24(16)25/h3-13,31H,26H2,1-2H3,(H,27,30)(H,34,35,36)

InChIKey

JXWNJGHGOVNVKC-UHFFFAOYSA-N

Compound name

5-[[4-acetamido-2-(4-methylphenyl)sulfonylphenyl]diazenyl]-6-amino-4-hydroxynaphthalene-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]+	555.10028	225.0
[M+Na]+	577.08222	230.0
[M-H]-	553.08572	233.4
[M+NH4]+	572.12682	228.5
[M+K]+	593.05616	225.0
[M+H-H2O]+	537.09026	214.9
[M+HCOO]-	599.09120	236.6
[M+CH3COO]-	613.10685	256.7
[M+Na-2H]-	575.06767	231.9
[M]+	554.09245	229.3
[M]-	554.09355	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.10028

225.0

[M+Na]+

577.08222

230.0

[M-H]-

553.08572

233.4

[M+NH4]+

572.12682

228.5

[M+K]+

593.05616

225.0

[M+H-H2O]+

537.09026

214.9

[M+HCOO]-

599.09120

236.6

[M+CH3COO]-

613.10685

256.7

[M+Na-2H]-

575.06767

231.9

[M]+

554.09245

229.3

[M]-

554.09355

229.3

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

4404-39-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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