CID 194391

Pipermethystine

Structural Information

Molecular Formula

C₁₆H₁₇NO₄

SMILES

CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2

InChI

InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3

InChIKey

JLNNQCUATONMIT-UHFFFAOYSA-N

Compound name

[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 50
Patents: 287.11575 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.12303	165.0
[M+Na]+	310.10497	170.6
[M-H]-	286.10847	169.8
[M+NH4]+	305.14957	178.8
[M+K]+	326.07891	168.1
[M+H-H2O]+	270.11301	156.4
[M+HCOO]-	332.11395	183.9
[M+CH3COO]-	346.12960	199.8
[M+Na-2H]-	308.09042	166.4
[M]+	287.11520	165.4
[M]-	287.11630	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe