CID 5341663

Chembl426104

Structural Information

Molecular Formula
C18H21N3O5
SMILES
COC1=C(C=C(C=C1)CCNC(=O)CC(=O)N/N=C/C2=CC=CO2)OC
InChI
InChI=1S/C18H21N3O5/c1-24-15-6-5-13(10-16(15)25-2)7-8-19-17(22)11-18(23)21-20-12-14-4-3-9-26-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,19,22)(H,21,23)/b20-12+
InChIKey
YLSYTGVOZKCHTD-UDWIEESQSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-furan-2-ylmethylideneamino]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

359.14813 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15541 185.1
[M+Na]+ 382.13735 189.1
[M-H]- 358.14085 193.5
[M+NH4]+ 377.18195 197.4
[M+K]+ 398.11129 188.6
[M+H-H2O]+ 342.14539 175.7
[M+HCOO]- 404.14633 212.0
[M+CH3COO]- 418.16198 221.9
[M+Na-2H]- 380.12280 187.6
[M]+ 359.14758 190.7
[M]- 359.14868 190.7
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

patents stripe