CID 156960952

2,3-dimethylideneoctanedioylcarnitine

Structural Information

Molecular Formula
C17H28NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)C(=C)C(=C)CCCCC(=O)O
InChI
InChI=1S/C17H27NO6/c1-12(8-6-7-9-15(19)20)13(2)17(23)24-14(10-16(21)22)11-18(3,4)5/h14H,1-2,6-11H2,3-5H3,(H-,19,20,21,22)/p+1
InChIKey
YVJRBPYWDVJLNP-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(7-carboxy-2,3-dimethylideneheptanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.19165 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19893 178.2
[M+Na]+ 365.18087 183.0
[M+NH4]+ 360.22547 166.0
[M+K]+ 381.15481 159.1
[M-H]- 341.18437 160.8
[M+Na-2H]- 363.16632 175.7
[M]+ 342.19110 177.0
[M]- 342.19220 177.0
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.