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 210.8
[M+Na]+ 439.29042 217.6
[M-H]- 415.29392 209.4
[M+NH4]+ 434.33502 215.4
[M+K]+ 455.26436 212.5
[M+H-H2O]+ 399.29846 205.9
[M+HCOO]- 461.29940 218.2
[M+CH3COO]- 475.31505 221.7
[M+Na-2H]- 437.27587 200.8
[M]+ 416.30065 208.9
[M]- 416.30175 208.9
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.