CID 156961125

5-methyloctadecanoylcarnitine

Structural Information

Molecular Formula
C26H52NO4
SMILES
CCCCCCCCCCCCCC(C)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C26H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-18-23(2)19-17-20-26(30)31-24(21-25(28)29)22-27(3,4)5/h23-24H,6-22H2,1-5H3/p+1
InChIKey
HJHRAELSSLKJHQ-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(5-methyloctadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38965 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.39693 226.0
[M+Na]+ 465.37887 233.6
[M-H]- 441.38237 221.6
[M+NH4]+ 460.42347 231.0
[M+K]+ 481.35281 230.6
[M+H-H2O]+ 425.38691 221.5
[M+HCOO]- 487.38785 232.8
[M+CH3COO]- 501.40350 233.0
[M+Na-2H]- 463.36432 215.0
[M]+ 442.38910 225.2
[M]- 442.39020 225.2
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.