CID 160822

Einecs 228-824-8

Structural Information

Molecular Formula
C26H25N5O7S2
SMILES
CCN(C1=CC=CC=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/C26H25N5O7S2/c1-3-31(19-7-5-4-6-8-19)39(34,35)24-14-18(28-16(2)32)10-12-22(24)29-30-26-21(27)11-9-17-13-20(40(36,37)38)15-23(33)25(17)26/h4-15,33H,3,27H2,1-2H3,(H,28,32)(H,36,37,38)
InChIKey
LMEIFXISTFHKLQ-UHFFFAOYSA-N
Compound name
5-[[4-acetamido-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.11957 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.12685 229.6
[M+Na]+ 606.10879 232.4
[M-H]- 582.11229 238.4
[M+NH4]+ 601.15339 231.8
[M+K]+ 622.08273 228.8
[M+H-H2O]+ 566.11683 218.8
[M+HCOO]- 628.11777 242.1
[M+CH3COO]- 642.13342 266.0
[M+Na-2H]- 604.09424 237.6
[M]+ 583.11902 234.1
[M]- 583.12012 234.1
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.