CID 156962023

3,5-dihydroxytetradecanoylcarnitine

Structural Information

Molecular Formula
C21H42NO6
SMILES
CCCCCCCCCC(CC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O)O
InChI
InChI=1S/C21H41NO6/c1-5-6-7-8-9-10-11-12-17(23)13-18(24)14-21(27)28-19(15-20(25)26)16-22(2,3)4/h17-19,23-24H,5-16H2,1-4H3/p+1
InChIKey
CAOJKTXWUKAVIY-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3,5-dihydroxytetradecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.3012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.30848 208.0
[M+Na]+ 427.29042 213.9
[M-H]- 403.29392 207.3
[M+NH4]+ 422.33502 211.5
[M+K]+ 443.26436 209.4
[M+H-H2O]+ 387.29846 202.6
[M+HCOO]- 449.29940 211.0
[M+CH3COO]- 463.31505 218.1
[M+Na-2H]- 425.27587 197.8
[M]+ 404.30065 205.0
[M]- 404.30175 205.0
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.