CID 11647740

Chembl201129

Structural Information

Molecular Formula
C23H21N3O6
SMILES
COC(=O)C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C23H21N3O6/c1-30-21(27)16-11-17(22(28)31-2)13-18(12-16)25-23(29)26-20-19(9-6-10-24-20)32-14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H2,24,25,26,29)
InChIKey
AYKVDHNRZBZWIW-UHFFFAOYSA-N
Compound name
dimethyl 5-[(3-phenylmethoxypyridin-2-yl)carbamoylamino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.14304 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.15032 201.6
[M+Na]+ 458.13226 205.4
[M-H]- 434.13576 209.8
[M+NH4]+ 453.17686 207.9
[M+K]+ 474.10620 203.2
[M+H-H2O]+ 418.14030 189.8
[M+HCOO]- 480.14124 223.5
[M+CH3COO]- 494.15689 231.8
[M+Na-2H]- 456.11771 203.4
[M]+ 435.14249 205.4
[M]- 435.14359 205.4
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.