CID 476915

Chembl102370

Structural Information

Molecular Formula
C19H23N3O4
SMILES
CC(=O)NCC1CC(=NO1)C2=CC=C(C=C2)C3=CCN(CC3)C(=O)OC
InChI
InChI=1S/C19H23N3O4/c1-13(23)20-12-17-11-18(21-26-17)16-5-3-14(4-6-16)15-7-9-22(10-8-15)19(24)25-2/h3-7,17H,8-12H2,1-2H3,(H,20,23)
InChIKey
HQVQWQSXPXHAJX-UHFFFAOYSA-N
Compound name
methyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

357.16885 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17613 185.6
[M+Na]+ 380.15807 189.7
[M-H]- 356.16157 192.9
[M+NH4]+ 375.20267 195.1
[M+K]+ 396.13201 187.7
[M+H-H2O]+ 340.16611 175.4
[M+HCOO]- 402.16705 202.7
[M+CH3COO]- 416.18270 214.4
[M+Na-2H]- 378.14352 184.6
[M]+ 357.16830 185.2
[M]- 357.16940 185.2
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

patents stripe