CID 476916

Chembl2111617

Structural Information

Molecular Formula
C19H21N3O4
SMILES
CC(=O)NCC1=CC(=NO1)C2=CC=C(C=C2)C3=CCN(CC3)C(=O)OC
InChI
InChI=1S/C19H21N3O4/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/h3-7,11H,8-10,12H2,1-2H3,(H,20,23)
InChIKey
VRQQLDJHMXKTLC-UHFFFAOYSA-N
Compound name
methyl 4-[4-[5-(acetamidomethyl)-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

1
Patents

355.1532 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16048 184.5
[M+Na]+ 378.14242 189.7
[M-H]- 354.14592 192.2
[M+NH4]+ 373.18702 194.2
[M+K]+ 394.11636 187.5
[M+H-H2O]+ 338.15046 174.3
[M+HCOO]- 400.15140 203.1
[M+CH3COO]- 414.16705 214.0
[M+Na-2H]- 376.12787 184.5
[M]+ 355.15265 185.5
[M]- 355.15375 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.