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
3
Annotation Hits

0
References

60
Patents

216.12358 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13086 145.5
[M+Na]+ 239.11280 150.8
[M-H]- 215.11630 145.9
[M+NH4]+ 234.15740 163.7
[M+K]+ 255.08674 145.7
[M+H-H2O]+ 199.12084 143.6
[M+HCOO]- 261.12178 165.7
[M+CH3COO]- 275.13743 183.9
[M+Na-2H]- 237.09825 150.7
[M]+ 216.12303 146.8
[M]- 216.12413 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.