CID 138149289

Henicosanoylcarnitine

Structural Information

Molecular Formula
C28H56NO4
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C28H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-26(24-27(30)31)25-29(2,3)4/h26H,5-25H2,1-4H3/p+1
InChIKey
DZUIUBMZQFPGGK-UHFFFAOYSA-O
Compound name
(3-carboxy-2-henicosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.42093 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.42821 234.5
[M+Na]+ 493.41015 241.3
[M-H]- 469.41365 227.9
[M+NH4]+ 488.45475 237.8
[M+K]+ 509.38409 238.5
[M+H-H2O]+ 453.41819 229.1
[M+HCOO]- 515.41913 242.8
[M+CH3COO]- 529.43478 238.2
[M+Na-2H]- 491.39560 221.9
[M]+ 470.42038 233.4
[M]- 470.42148 233.4
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.