PubChemLite - Ec 403-670-6 (C24H19N3O11S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=CC=C4)O)S(=O)(=O)O

InChI

InChI=1S/C24H19N3O11S3/c1-13-7-8-17(19(9-13)40(33,34)35)26-27-22-20(41(36,37)38)11-15-10-16(39(30,31)32)12-18(21(15)23(22)28)25-24(29)14-5-3-2-4-6-14/h2-12,28H,1H3,(H,25,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChIKey

VXXGZGWFVNNDLY-UHFFFAOYSA-N

Compound name

5-benzamido-4-hydroxy-3-[(4-methyl-2-sulfophenyl)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]+	622.02548	231.9
[M+Na]+	644.00742	233.7
[M-H]-	620.01092	235.7
[M+NH4]+	639.05202	230.5
[M+K]+	659.98136	229.0
[M+H-H2O]+	604.01546	222.7
[M+HCOO]-	666.01640	234.6
[M+CH3COO]-	680.03205	257.4
[M+Na-2H]-	641.99287	244.7
[M]+	621.01765	236.1
[M]-	621.01875	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.02548

231.9

[M+Na]+

644.00742

233.7

[M-H]-

620.01092

235.7

[M+NH4]+

639.05202

230.5

[M+K]+

659.98136

229.0

[M+H-H2O]+

604.01546

222.7

[M+HCOO]-

666.01640

234.6

[M+CH3COO]-

680.03205

257.4

[M+Na-2H]-

641.99287

244.7

[M]+

621.01765

236.1

[M]-

621.01875

236.1

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

Ec 403-670-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe