CID 171117746

2e,7z-hexadecadienoylcarnitine

Structural Information

Molecular Formula
C23H42NO4
SMILES
CCCCCCCC/C=C\CCC/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h12-13,17-18,21H,5-11,14-16,19-20H2,1-4H3/p+1/b13-12-,18-17+/t21-/m1/s1
InChIKey
LAHHOACEOVSCMS-OUPVOCEASA-O
Compound name
[(2R)-3-carboxy-2-[(2E,7Z)-hexadeca-2,7-dienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.31137 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.31865 211.3
[M+Na]+ 419.30059 220.3
[M-H]- 395.30409 208.2
[M+NH4]+ 414.34519 215.6
[M+K]+ 435.27453 214.6
[M+H-H2O]+ 379.30863 201.0
[M+HCOO]- 441.30957 223.4
[M+CH3COO]- 455.32522 220.4
[M+Na-2H]- 417.28604 202.2
[M]+ 396.31082 210.5
[M]- 396.31192 210.5
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.