CID 156962557

Heptacosanoylcarnitine

Structural Information

Molecular Formula
C34H68NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C34H67NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34(38)39-32(30-33(36)37)31-35(2,3)4/h32H,5-31H2,1-4H3/p+1
InChIKey
OHPYTRBZOLGZRO-UHFFFAOYSA-O
Compound name
(3-carboxy-2-heptacosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.51483 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.52211 255.7
[M+Na]+ 577.50405 261.3
[M-H]- 553.50755 246.8
[M+NH4]+ 572.54865 258.8
[M+K]+ 593.47799 261.1
[M+H-H2O]+ 537.51209 249.6
[M+HCOO]- 599.51303 261.7
[M+CH3COO]- 613.52868 255.3
[M+Na-2H]- 575.48950 240.4
[M]+ 554.51428 254.1
[M]- 554.51538 254.1
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.