CID 82985

Disodium 6-acetamido-4-hydroxy-3-((3-((2-(sulphonatooxy)ethyl)sulphonyl)phenyl)azo)naphthalene-2-sulphonate

Structural Information

Molecular Formula
C20H19N3O11S3
SMILES
CC(=O)NC1=CC2=C(C=C(C(=C2C=C1)S(=O)(=O)O)N=NC3=CC(=CC=C3)S(=O)(=O)CCOS(=O)(=O)O)O
InChI
InChI=1S/C20H19N3O11S3/c1-12(24)21-13-5-6-16-17(10-13)19(25)11-18(20(16)36(28,29)30)23-22-14-3-2-4-15(9-14)35(26,27)8-7-34-37(31,32)33/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)
InChIKey
RKLCXRFYFIOZHJ-UHFFFAOYSA-N
Compound name
6-acetamido-4-hydroxy-2-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

573.0182 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.025476 221.9
[M+Na]+ 596.007418 223.5
[M-H]- 572.010924 223.8
[M+NH4]+ 591.052023 223.1
[M+K]+ 611.981358 218.8
[M+H-H2O]+ 556.015460 213.1
[M+HCOO]- 618.016401 225.9
[M+CH3COO]- 632.032051 248.4
[M+Na-2H]- 593.992866 234.3
[M]+ 573.01765142 227.9
[M]- 573.01874858 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.