CID 11553542

Chembl203303

Structural Information

Molecular Formula
C22H20N4O5
SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)N)NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3
InChI
InChI=1S/C22H20N4O5/c1-30-21(28)16-10-15(19(23)27)11-17(12-16)25-22(29)26-20-18(8-5-9-24-20)31-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H2,23,27)(H2,24,25,26,29)
InChIKey
QSBLTZWODWECIY-UHFFFAOYSA-N
Compound name
methyl 3-carbamoyl-5-[(3-phenylmethoxypyridin-2-yl)carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.14337 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15065 197.9
[M+Na]+ 443.13259 201.4
[M-H]- 419.13609 205.7
[M+NH4]+ 438.17719 204.2
[M+K]+ 459.10653 198.5
[M+H-H2O]+ 403.14063 186.3
[M+HCOO]- 465.14157 220.3
[M+CH3COO]- 479.15722 232.3
[M+Na-2H]- 441.11804 199.7
[M]+ 420.14282 198.4
[M]- 420.14392 198.4
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.