PubChemLite - 70210-37-6 (C30H23N3O9S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OC2=CC=CC=C2N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC=CC=C5)O

InChI

InChI=1S/C30H23N3O9S2/c1-18-9-5-7-13-24(18)42-25-14-8-6-12-22(25)32-33-28-26(44(39,40)41)16-20-15-21(43(36,37)38)17-23(27(20)29(28)34)31-30(35)19-10-3-2-4-11-19/h2-17,34H,1H3,(H,31,35)(H,36,37,38)(H,39,40,41)

InChIKey

ZCVKUOVTPJMGFH-UHFFFAOYSA-N

Compound name

5-benzamido-4-hydroxy-3-[[2-(2-methylphenoxy)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]+	634.09488	240.1
[M+Na]+	656.07682	243.3
[M-H]-	632.08032	250.1
[M+NH4]+	651.12142	239.3
[M+K]+	672.05076	239.7
[M+H-H2O]+	616.08486	228.7
[M+HCOO]-	678.08580	249.9
[M+CH3COO]-	692.10145	264.8
[M+Na-2H]-	654.06227	248.7
[M]+	633.08705	245.6
[M]-	633.08815	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.09488

240.1

[M+Na]+

656.07682

243.3

[M-H]-

632.08032

250.1

[M+NH4]+

651.12142

239.3

[M+K]+

672.05076

239.7

[M+H-H2O]+

616.08486

228.7

[M+HCOO]-

678.08580

249.9

[M+CH3COO]-

692.10145

264.8

[M+Na-2H]-

654.06227

248.7

[M]+

633.08705

245.6

[M]-

633.08815

245.6

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

70210-37-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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