CID 165223

4404-39-1

Structural Information

Molecular Formula
C25H22N4O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)C)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N
InChI
InChI=1S/C25H22N4O7S2/c1-14-3-7-18(8-4-14)37(32,33)23-12-17(27-15(2)30)6-10-21(23)28-29-25-20(26)9-5-16-11-19(38(34,35)36)13-22(31)24(16)25/h3-13,31H,26H2,1-2H3,(H,27,30)(H,34,35,36)
InChIKey
JXWNJGHGOVNVKC-UHFFFAOYSA-N
Compound name
5-[[4-acetamido-2-(4-methylphenyl)sulfonylphenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

554.093 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.10028 222.4
[M+Na]+ 577.08222 231.6
[M+NH4]+ 572.12682 225.3
[M+K]+ 593.05616 224.7
[M-H]- 553.08572 226.8
[M+Na-2H]- 575.06767 229.6
[M]+ 554.09245 225.5
[M]- 554.09355 225.5
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.