CID 156960950

3,4-dimethylideneoctanedioylcarnitine

Structural Information

Molecular Formula
C17H28NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CC(=C)C(=C)CCCC(=O)O
InChI
InChI=1S/C17H27NO6/c1-12(7-6-8-15(19)20)13(2)9-17(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
KBJCKPXTBFLBIJ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(7-carboxy-3,4-dimethylideneheptanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.19165 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19893 184.4
[M+Na]+ 365.18087 194.2
[M-H]- 341.18437 189.1
[M+NH4]+ 360.22547 193.0
[M+K]+ 381.15481 187.6
[M+H-H2O]+ 325.18891 175.7
[M+HCOO]- 387.18985 190.8
[M+CH3COO]- 401.20550 206.7
[M+Na-2H]- 363.16632 179.4
[M]+ 342.19110 183.1
[M]- 342.19220 183.1
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.