CID 53477829

Hexacosanoyl carnitine

Structural Information

Molecular Formula
C33H66NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C33H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33(37)38-31(29-32(35)36)30-34(2,3)4/h31H,5-30H2,1-4H3/p+1
InChIKey
KOCKWDDTAHPJSX-UHFFFAOYSA-O
Compound name
(3-carboxy-2-hexacosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

540.4992 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.50648 252.3
[M+Na]+ 563.48842 258.1
[M-H]- 539.49192 243.7
[M+NH4]+ 558.53302 255.4
[M+K]+ 579.46236 257.4
[M+H-H2O]+ 523.49646 246.2
[M+HCOO]- 585.49740 258.6
[M+CH3COO]- 599.51305 252.4
[M+Na-2H]- 561.47387 237.3
[M]+ 540.49865 250.6
[M]- 540.49975 250.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.