CID 156962168

5-hydroxytetradecanedioylcarnitine

Structural Information

Molecular Formula
C21H40NO7
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCC(CCCCCCCCC(=O)O)O
InChI
InChI=1S/C21H39NO7/c1-22(2,3)16-18(15-20(26)27)29-21(28)14-10-12-17(23)11-8-6-4-5-7-9-13-19(24)25/h17-18,23H,4-16H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKey
FNGJLSNEWYFWKZ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(13-carboxy-5-hydroxytridecanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2805 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.28778 205.6
[M+Na]+ 441.26972 185.6
[M+NH4]+ 436.31432 185.8
[M+K]+ 457.24366 179.3
[M-H]- 417.27322 178.5
[M+Na-2H]- 439.25517 189.0
[M]+ 418.27995 180.8
[M]- 418.28105 180.8
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.