CID 145865138

Prekainate

Structural Information

Molecular Formula

C₁₀H₁₇NO₄

SMILES

CC(=CCN[C@@H](CCC(=O)O)C(=O)O)C

InChI

InChI=1S/C10H17NO4/c1-7(2)5-6-11-8(10(14)15)3-4-9(12)13/h5,8,11H,3-4,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1

InChIKey

GTTRMHDYNCRQPY-QMMMGPOBSA-N

Compound name

(2S)-2-(3-methylbut-2-enylamino)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 215.11575 Da
Monoisotopic Mass: -1.5
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]+	216.12303	151.1
[M+Na]+	238.10497	154.9
[M-H]-	214.10847	148.1
[M+NH4]+	233.14957	167.6
[M+K]+	254.07891	153.8
[M+H-H2O]+	198.11301	145.7
[M+HCOO]-	260.11395	169.2
[M+CH3COO]-	274.12960	187.3
[M+Na-2H]-	236.09042	150.2
[M]+	215.11520	150.2
[M]-	215.11630	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe