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]+ 216.12303 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
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.