CID 156961049

9-methylpentadecanoylcarnitine

Structural Information

Molecular Formula
C23H46NO4
SMILES
CCCCCCC(C)CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H45NO4/c1-6-7-8-12-15-20(2)16-13-10-9-11-14-17-23(27)28-21(18-22(25)26)19-24(3,4)5/h20-21H,6-19H2,1-5H3/p+1
InChIKey
NSZYREFIFDFDGO-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(9-methylpentadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.34268 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.349956 215.0
[M+Na]+ 423.331898 223.2
[M-H]- 399.335404 211.8
[M+NH4]+ 418.376503 220.1
[M+K]+ 439.305838 219.0
[M+H-H2O]+ 383.339940 210.9
[M+HCOO]- 445.340881 223.1
[M+CH3COO]- 459.356531 224.3
[M+Na-2H]- 421.317346 205.4
[M]+ 400.34213142 214.6
[M]- 400.34322858 214.6
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.