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 161.4
[M+Na]+ 309.11828 167.0
[M+NH4]+ 304.16288 151.7
[M+K]+ 325.09222 168.6
[M-H]- 285.12178 157.0
[M+Na-2H]- 307.10373 159.8
[M]+ 286.12851 160.4
[M]- 286.12961 160.4
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.