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

3
Patents

215.11575 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.123026 151.1
[M+Na]+ 238.104968 154.9
[M-H]- 214.108474 148.1
[M+NH4]+ 233.149573 167.6
[M+K]+ 254.078908 153.8
[M+H-H2O]+ 198.113010 145.7
[M+HCOO]- 260.113951 169.2
[M+CH3COO]- 274.129601 187.3
[M+Na-2H]- 236.090416 150.2
[M]+ 215.11520142 150.2
[M]- 215.11629858 150.2
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