CID 71464506

(9z,12z,15z)-3-hydroxyoctadecatrienoylcarnitine

Structural Information

Molecular Formula
C25H44NO5
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C25H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h6-7,9-10,12-13,22-23,27H,5,8,11,14-21H2,1-4H3/p+1/b7-6-,10-9-,13-12-
InChIKey
ZJZLUQLCVQGASB-QNEBEIHSSA-O
Compound name
[3-carboxy-2-[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32196 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.32924 215.5
[M+Na]+ 461.31118 223.6
[M-H]- 437.31468 214.2
[M+NH4]+ 456.35578 220.0
[M+K]+ 477.28512 218.8
[M+H-H2O]+ 421.31922 210.3
[M+HCOO]- 483.32016 223.6
[M+CH3COO]- 497.33581 224.7
[M+Na-2H]- 459.29663 205.6
[M]+ 438.32141 212.9
[M]- 438.32251 212.9
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.