CID 156962224

Pentadecanedioylcarnitine

Structural Information

Molecular Formula
C22H42NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H41NO6/c1-23(2,3)18-19(17-21(26)27)29-22(28)16-14-12-10-8-6-4-5-7-9-11-13-15-20(24)25/h19H,4-18H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKey
YKZFASAFVKFZJE-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(14-carboxytetradecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.3012 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.30848 209.3
[M+Na]+ 439.29042 188.0
[M+NH4]+ 434.33502 187.4
[M+K]+ 455.26436 181.4
[M-H]- 415.29392 178.4
[M+Na-2H]- 437.27587 199.8
[M]+ 416.30065 210.1
[M]- 416.30175 210.1
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.