CID 156961179

4-methylnonadecanoylcarnitine

Structural Information

Molecular Formula
C27H54NO4
SMILES
CCCCCCCCCCCCCCCC(C)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C27H53NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2)20-21-27(31)32-25(22-26(29)30)23-28(3,4)5/h24-25H,6-23H2,1-5H3/p+1
InChIKey
TXTKGCMUZWVEPG-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-methylnonadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.40527 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.41255 229.6
[M+Na]+ 479.39449 237.1
[M-H]- 455.39799 224.9
[M+NH4]+ 474.43909 234.6
[M+K]+ 495.36843 234.5
[M+H-H2O]+ 439.40253 225.0
[M+HCOO]- 501.40347 236.0
[M+CH3COO]- 515.41912 235.9
[M+Na-2H]- 477.37994 218.2
[M]+ 456.40472 228.7
[M]- 456.40582 228.7
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.