CID 174995

72245-61-5

Structural Information

Molecular Formula
C25H24N4O9S2
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H24N4O9S2/c1-15(30)24(25(31)27-20-5-3-4-6-21(20)38-2)29-28-19-12-10-17(23(14-19)40(35,36)37)8-7-16-9-11-18(26)13-22(16)39(32,33)34/h3-14,24H,26H2,1-2H3,(H,27,31)(H,32,33,34)(H,35,36,37)
InChIKey
MIIQFSPHMZVQII-UHFFFAOYSA-N
Compound name
5-amino-2-[2-[4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.09845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.10573 225.7
[M+Na]+ 611.08767 230.6
[M+NH4]+ 606.13227 225.5
[M+K]+ 627.06161 226.8
[M-H]- 587.09117 226.9
[M+Na-2H]- 609.07312 230.8
[M]+ 588.09790 226.9
[M]- 588.09900 226.9
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.