CID 103833

53778-51-1

Structural Information

Molecular Formula
C20H21N3O8S3
SMILES
C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H21N3O8S3/c24-32(25,23-19-8-4-5-13-21-19)17-11-9-16(10-12-17)22-20(34(29,30)31)14-18(33(26,27)28)15-6-2-1-3-7-15/h1-13,18,20,22H,14H2,(H,21,23)(H,26,27,28)(H,29,30,31)
InChIKey
CPXYVAXNKDRQSH-UHFFFAOYSA-N
Compound name
1-phenyl-3-[4-(pyridin-2-ylsulfamoyl)anilino]propane-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0491 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.05638 213.7
[M+Na]+ 550.03832 215.1
[M-H]- 526.04182 215.8
[M+NH4]+ 545.08292 214.3
[M+K]+ 566.01226 207.8
[M+H-H2O]+ 510.04636 204.9
[M+HCOO]- 572.04730 215.1
[M+CH3COO]- 586.06295 233.4
[M+Na-2H]- 548.02377 222.9
[M]+ 527.04855 213.5
[M]- 527.04965 213.5
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.