CID 87185406

16-hydroxyhexadecanoylcarnitine

Structural Information

Molecular Formula
C23H46NO5
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCCCCCO
InChI
InChI=1S/C23H45NO5/c1-24(2,3)20-21(19-22(26)27)29-23(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25/h21,25H,4-20H2,1-3H3/p+1
InChIKey
OMMZVRQHBRAUHL-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(16-hydroxyhexadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

47
Patents

416.3376 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.34488 216.8
[M+Na]+ 439.32682 223.0
[M-H]- 415.33032 212.3
[M+NH4]+ 434.37142 218.8
[M+K]+ 455.30076 218.1
[M+H-H2O]+ 399.33486 211.0
[M+HCOO]- 461.33580 225.5
[M+CH3COO]- 475.35145 222.9
[M+Na-2H]- 437.31227 205.4
[M]+ 416.33705 214.8
[M]- 416.33815 214.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe