PubChemLite - Einecs 269-996-4 (C24H21N3O14S4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C4=C(C=C3)C=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C24H21N3O14S4/c1-13(28)25-16-3-5-18-15(10-16)12-21(43(32,33)34)22(23(18)29)27-26-20-7-2-14-11-17(4-6-19(14)24(20)44(35,36)37)42(30,31)9-8-41-45(38,39)40/h2-7,10-12,29H,8-9H2,1H3,(H,25,28)(H,32,33,34)(H,35,36,37)(H,38,39,40)

InChIKey

GKTYMBPDFIBFLS-UHFFFAOYSA-N

Compound name

7-acetamido-4-hydroxy-3-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-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]+	703.99794	231.0
[M+Na]+	725.97988	243.8
[M-H]-	701.98338	234.3
[M+NH4]+	721.02448	237.3
[M+K]+	741.95382	230.2
[M+H-H2O]+	685.98792	219.9
[M+HCOO]-	747.98886	239.1
[M+CH3COO]-	762.00451	266.9
[M+Na-2H]-	723.96533	251.0
[M]+	702.99011	264.5
[M]-	702.99121	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.99794

231.0

[M+Na]+

725.97988

243.8

[M-H]-

701.98338

234.3

[M+NH4]+

721.02448

237.3

[M+K]+

741.95382

230.2

[M+H-H2O]+

685.98792

219.9

[M+HCOO]-

747.98886

239.1

[M+CH3COO]-

762.00451

266.9

[M+Na-2H]-

723.96533

251.0

[M]+

702.99011

264.5

[M]-

702.99121

264.5

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

Einecs 269-996-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe