CID 171117748

(7z)-3s-hydroxyhexadecenoylcarnitine

Structural Information

Molecular Formula
C23H44NO5
SMILES
CCCCCCCC/C=C\CCC[C@@H](CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h12-13,20-21,25H,5-11,14-19H2,1-4H3/p+1/b13-12-/t20-,21+/m0/s1
InChIKey
WMKAHKFWYPTRKM-CQQGQAHKSA-O
Compound name
[(2R)-3-carboxy-2-[(Z,3S)-3-hydroxyhexadec-7-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.32196 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32924 213.1
[M+Na]+ 437.31118 220.3
[M-H]- 413.31468 210.8
[M+NH4]+ 432.35578 217.0
[M+K]+ 453.28512 215.6
[M+H-H2O]+ 397.31922 208.0
[M+HCOO]- 459.32016 220.3
[M+CH3COO]- 473.33581 222.0
[M+Na-2H]- 435.29663 203.0
[M]+ 414.32141 211.0
[M]- 414.32251 211.0
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.