CID 156962416

9-hydroxynonadecanoylcarnitine

Structural Information

Molecular Formula
C26H52NO5
SMILES
CCCCCCCCCCC(CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C26H51NO5/c1-5-6-7-8-9-10-12-15-18-23(28)19-16-13-11-14-17-20-26(31)32-24(21-25(29)30)22-27(2,3)4/h23-24,28H,5-22H2,1-4H3/p+1
InChIKey
NCOQETCZBPEIDZ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(9-hydroxynonadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.38455 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.39183 226.6
[M+Na]+ 481.37377 232.6
[M-H]- 457.37727 222.4
[M+NH4]+ 476.41837 230.0
[M+K]+ 497.34771 229.6
[M+H-H2O]+ 441.38181 221.0
[M+HCOO]- 503.38275 231.6
[M+CH3COO]- 517.39840 232.3
[M+Na-2H]- 479.35922 214.5
[M]+ 458.38400 224.4
[M]- 458.38510 224.4
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.