PubChemLite - Einecs 288-045-4 (C21H21N3O16S4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC(=C(C=C3O)S(=O)(=O)CCOS(=O)(=O)O)OC)S(=O)(=O)O

InChI

InChI=1S/C21H21N3O16S4/c1-10(25)22-14-7-12(42(30,31)32)5-11-6-18(43(33,34)35)20(21(27)19(11)14)24-23-13-8-16(39-2)17(9-15(13)26)41(28,29)4-3-40-44(36,37)38/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChIKey

JGCZLLQOORBXNF-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)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]+	699.98775	223.4
[M+Na]+	721.96969	234.8
[M-H]-	697.97319	226.0
[M+NH4]+	717.01429	228.9
[M+K]+	737.94363	221.8
[M+H-H2O]+	681.97773	213.1
[M+HCOO]-	743.97867	230.8
[M+CH3COO]-	757.99432	265.7
[M+Na-2H]-	719.95514	245.0
[M]+	698.97992	251.6
[M]-	698.98102	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.98775

223.4

[M+Na]+

721.96969

234.8

[M-H]-

697.97319

226.0

[M+NH4]+

717.01429

228.9

[M+K]+

737.94363

221.8

[M+H-H2O]+

681.97773

213.1

[M+HCOO]-

743.97867

230.8

[M+CH3COO]-

757.99432

265.7

[M+Na-2H]-

719.95514

245.0

[M]+

698.97992

251.6

[M]-

698.98102

251.6

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

Einecs 288-045-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe