CID 156961423

Dimethylidenebutanedioylcarnitine

Structural Information

Molecular Formula
C13H20NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)C(=C)C(=C)C(=O)O
InChI
InChI=1S/C13H19NO6/c1-8(12(17)18)9(2)13(19)20-10(6-11(15)16)7-14(3,4)5/h10H,1-2,6-7H2,3-5H3,(H-,15,16,17,18)/p+1
InChIKey
MRJKCFGEYOJNCF-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-carboxy-2-methylidenebut-3-enoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.12906 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13634 159.3
[M+Na]+ 309.11828 162.7
[M-H]- 285.12178 157.9
[M+NH4]+ 304.16288 178.2
[M+K]+ 325.09222 157.6
[M+H-H2O]+ 269.12632 157.3
[M+HCOO]- 331.12726 177.4
[M+CH3COO]- 345.14291 194.9
[M+Na-2H]- 307.10373 159.7
[M]+ 286.12851 159.3
[M]- 286.12961 159.3
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.