CID 135755598

Einecs 229-393-9

Structural Information

Molecular Formula
C24H21N3O10S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=CC=C4OC)S(=O)(=O)O
InChI
InChI=1S/C24H21N3O10S3/c1-14-7-9-16(10-8-14)38(29,30)27-19-13-17(39(31,32)33)11-15-12-21(40(34,35)36)23(24(28)22(15)19)26-25-18-5-3-4-6-20(18)37-2/h3-13,27-28H,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKey
PUDYEXBTJWDJKS-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.0389 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.04618 228.8
[M+Na]+ 630.02812 236.5
[M+NH4]+ 625.07272 230.2
[M+K]+ 646.00206 229.8
[M-H]- 606.03162 230.6
[M+Na-2H]- 628.01357 235.3
[M]+ 607.03835 231.4
[M]- 607.03945 231.4
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.