CID 138286444

Pentacosanoylcarnitine

Structural Information

Molecular Formula
C32H64NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C32H63NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32(36)37-30(28-31(34)35)29-33(2,3)4/h30H,5-29H2,1-4H3/p+1
InChIKey
WCTNGDPIDVQDNL-UHFFFAOYSA-O
Compound name
(3-carboxy-2-pentacosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.4835 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.49078 246.7
[M+Na]+ 549.47272 250.1
[M+NH4]+ 544.51732 218.7
[M+K]+ 565.44666 214.5
[M-H]- 525.47622 204.8
[M+Na-2H]- 547.45817 235.8
[M]+ 526.48295 246.1
[M]- 526.48405 246.1
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.