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 231.4
[M+Na]+ 611.08767 232.4
[M-H]- 587.09117 238.2
[M+NH4]+ 606.13227 231.6
[M+K]+ 627.06161 228.8
[M+H-H2O]+ 571.09571 220.6
[M+HCOO]- 633.09665 242.0
[M+CH3COO]- 647.11230 260.3
[M+Na-2H]- 609.07312 235.2
[M]+ 588.09790 235.6
[M]- 588.09900 235.6
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.