CID 11531251

Chembl201025

Structural Information

Molecular Formula
C22H21N3O4
SMILES
CCOC(=O)C1=CC(=CC=C1)NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3
InChI
InChI=1S/C22H21N3O4/c1-2-28-21(26)17-10-6-11-18(14-17)24-22(27)25-20-19(12-7-13-23-20)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H2,23,24,25,27)
InChIKey
SANNIOQAIFBYQZ-UHFFFAOYSA-N
Compound name
ethyl 3-[(3-phenylmethoxypyridin-2-yl)carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.1532 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16048 192.6
[M+Na]+ 414.14242 196.4
[M-H]- 390.14592 200.4
[M+NH4]+ 409.18702 200.8
[M+K]+ 430.11636 192.5
[M+H-H2O]+ 374.15046 181.0
[M+HCOO]- 436.15140 215.3
[M+CH3COO]- 450.16705 223.5
[M+Na-2H]- 412.12787 196.5
[M]+ 391.15265 194.2
[M]- 391.15375 194.2
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.