CID 136086384

72796-91-9

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=C(C=C4)OC)S(=O)(=O)O
InChI
InChI=1S/C24H21N3O10S3/c1-14-3-9-18(10-4-14)38(29,30)27-20-13-19(39(31,32)33)11-15-12-21(40(34,35)36)23(24(28)22(15)20)26-25-16-5-7-17(37-2)8-6-16/h3-13,27-28H,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKey
JOOIJOFUDZXNJX-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-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 232.6
[M+Na]+ 630.02812 235.9
[M-H]- 606.03162 238.0
[M+NH4]+ 625.07272 232.9
[M+K]+ 646.00206 230.5
[M+H-H2O]+ 590.03616 222.9
[M+HCOO]- 652.03710 237.4
[M+CH3COO]- 666.05275 256.8
[M+Na-2H]- 628.01357 245.1
[M]+ 607.03835 238.3
[M]- 607.03945 238.3
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.