CID 2893811

Chembl193930

Structural Information

Molecular Formula
C22H22N4O6S
SMILES
COC(=O)C1=CC(=CC(=C1)NS(=O)(=O)C2=CC(=C(C=C2)NCC3=CN=CC=C3)N)C(=O)OC
InChI
InChI=1S/C22H22N4O6S/c1-31-21(27)15-8-16(22(28)32-2)10-17(9-15)26-33(29,30)18-5-6-20(19(23)11-18)25-13-14-4-3-7-24-12-14/h3-12,25-26H,13,23H2,1-2H3
InChIKey
XQXBQBIQPQXQQD-UHFFFAOYSA-N
Compound name
dimethyl 5-[[3-amino-4-(pyridin-3-ylmethylamino)phenyl]sulfonylamino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

470.126 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.13328 208.2
[M+Na]+ 493.11522 212.7
[M-H]- 469.11872 216.0
[M+NH4]+ 488.15982 213.2
[M+K]+ 509.08916 208.7
[M+H-H2O]+ 453.12326 197.3
[M+HCOO]- 515.12420 225.1
[M+CH3COO]- 529.13985 239.0
[M+Na-2H]- 491.10067 210.6
[M]+ 470.12545 211.9
[M]- 470.12655 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.