CID 53481612

Propenoylcarnitine

Structural Information

Molecular Formula
C10H18NO4
SMILES
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)C=C
InChI
InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/p+1/t8-/m0/s1
InChIKey
YUCNWOKTRWJLGY-QMMMGPOBSA-O
Compound name
[(2S)-3-carboxy-2-prop-2-enoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

216.12358 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.130856 145.5
[M+Na]+ 239.112798 150.8
[M-H]- 215.116304 145.9
[M+NH4]+ 234.157403 163.7
[M+K]+ 255.086738 145.7
[M+H-H2O]+ 199.120840 143.6
[M+HCOO]- 261.121781 165.7
[M+CH3COO]- 275.137431 183.9
[M+Na-2H]- 237.098246 150.7
[M]+ 216.12303142 146.8
[M]- 216.12412858 146.8
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.