CID 566788

O-(15-carboxypentadecanoyl)carnitine

Structural Information

Molecular Formula
C23H44NO6
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/p+1
InChIKey
UNHCPLSWMNPZTD-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

430.31686 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.32414 214.4
[M+Na]+ 453.30608 221.1
[M-H]- 429.30958 212.7
[M+NH4]+ 448.35068 219.0
[M+K]+ 469.28002 216.4
[M+H-H2O]+ 413.31412 209.5
[M+HCOO]- 475.31506 221.5
[M+CH3COO]- 489.33071 224.6
[M+Na-2H]- 451.29153 204.0
[M]+ 430.31631 212.4
[M]- 430.31741 212.4
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.