PubChemLite - Dtxsid60890287 (C27H19N3O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H19N3O11S3/c31-25-23-17(12-18(42(33,34)35)14-21(23)28-27(32)16-7-2-1-3-8-16)13-22(43(36,37)38)24(25)30-29-20-11-10-15-6-4-5-9-19(15)26(20)44(39,40)41/h1-14,31H,(H,28,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)

InChIKey

ZLGJHBDCPVXVQJ-UHFFFAOYSA-N

Compound name

5-benzamido-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)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]+	658.02548	237.6
[M+Na]+	680.00742	239.9
[M-H]-	656.01092	242.1
[M+NH4]+	675.05202	235.6
[M+K]+	695.98136	236.0
[M+H-H2O]+	640.01546	228.4
[M+HCOO]-	702.01640	240.4
[M+CH3COO]-	716.03205	263.3
[M+Na-2H]-	677.99287	254.2
[M]+	657.01765	243.2
[M]-	657.01875	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.02548

237.6

[M+Na]+

680.00742

239.9

[M-H]-

656.01092

242.1

[M+NH4]+

675.05202

235.6

[M+K]+

695.98136

236.0

[M+H-H2O]+

640.01546

228.4

[M+HCOO]-

702.01640

240.4

[M+CH3COO]-

716.03205

263.3

[M+Na-2H]-

677.99287

254.2

[M]+

657.01765

243.2

[M]-

657.01875

243.2

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

Dtxsid60890287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe