CID 156961211

11-methylicosanoylcarnitine

Structural Information

Molecular Formula
C28H56NO4
SMILES
CCCCCCCCCC(C)CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C28H55NO4/c1-6-7-8-9-11-14-17-20-25(2)21-18-15-12-10-13-16-19-22-28(32)33-26(23-27(30)31)24-29(3,4)5/h25-26H,6-24H2,1-5H3/p+1
InChIKey
WKWJPWAIGLJRTC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(11-methylicosanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.42093 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.42821 233.2
[M+Na]+ 493.41015 240.5
[M-H]- 469.41365 228.1
[M+NH4]+ 488.45475 238.1
[M+K]+ 509.38409 238.3
[M+H-H2O]+ 453.41819 228.4
[M+HCOO]- 515.41913 239.2
[M+CH3COO]- 529.43478 238.8
[M+Na-2H]- 491.39560 221.3
[M]+ 470.42038 232.2
[M]- 470.42148 232.2
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.