CID 53481616

Butenylcarnitine

Structural Information

Molecular Formula
C11H20NO4
SMILES
C/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/p+1/b6-5+/t9-/m0/s1
InChIKey
HQDBMDGXEZLSNK-CYNONHLPSA-O
Compound name
[(2S)-2-[(E)-but-2-enoyl]oxy-3-carboxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

56
Patents

230.13924 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.14652 150.5
[M+Na]+ 253.12846 155.5
[M-H]- 229.13196 150.7
[M+NH4]+ 248.17306 168.2
[M+K]+ 269.10240 150.1
[M+H-H2O]+ 213.13650 148.4
[M+HCOO]- 275.13744 170.4
[M+CH3COO]- 289.15309 186.2
[M+Na-2H]- 251.11391 155.2
[M]+ 230.13869 152.1
[M]- 230.13979 152.1
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.