CID 156961255

21-methyldocosanoylcarnitine

Structural Information

Molecular Formula
C30H60NO4
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C30H59NO4/c1-27(2)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-30(34)35-28(25-29(32)33)26-31(3,4)5/h27-28H,6-26H2,1-5H3/p+1
InChIKey
PWNJHEMPMIBWIN-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.45224 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.45952 240.4
[M+Na]+ 521.44146 247.2
[M-H]- 497.44496 234.5
[M+NH4]+ 516.48606 245.2
[M+K]+ 537.41540 245.9
[M+H-H2O]+ 481.44950 235.3
[M+HCOO]- 543.45044 245.5
[M+CH3COO]- 557.46609 244.5
[M+Na-2H]- 519.42691 227.5
[M]+ 498.45169 239.2
[M]- 498.45279 239.2
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.