PubChemLite - Nsc 45214 (C25H20N4O12S3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H20N4O12S3/c1-13(30)26-20-12-19(43(36,37)38)10-15-11-21(44(39,40)41)23(24(31)22(15)20)29-28-17-4-2-14(3-5-17)25(32)27-16-6-8-18(9-7-16)42(33,34)35/h2-12,31H,1H3,(H,26,30)(H,27,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)

InChIKey

KZIQIRYGVUPTBY-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-[[4-[(4-sulfophenyl)carbamoyl]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]+	665.03128	235.3
[M+Na]+	687.01322	246.8
[M-H]-	663.01672	238.4
[M+NH4]+	682.05782	241.2
[M+K]+	702.98716	234.8
[M+H-H2O]+	647.02126	221.1
[M+HCOO]-	709.02220	242.9
[M+CH3COO]-	723.03785	267.5
[M+Na-2H]-	684.99867	259.1
[M]+	664.02345	271.2
[M]-	664.02455	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.03128

235.3

[M+Na]+

687.01322

246.8

[M-H]-

663.01672

238.4

[M+NH4]+

682.05782

241.2

[M+K]+

702.98716

234.8

[M+H-H2O]+

647.02126

221.1

[M+HCOO]-

709.02220

242.9

[M+CH3COO]-

723.03785

267.5

[M+Na-2H]-

684.99867

259.1

[M]+

664.02345

271.2

[M]-

664.02455

271.2

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

Nsc 45214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe