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 248.8
[M+Na]+ 549.47272 254.7
[M-H]- 525.47622 240.6
[M+NH4]+ 544.51732 251.9
[M+K]+ 565.44666 253.6
[M+H-H2O]+ 509.48076 242.8
[M+HCOO]- 571.48170 255.5
[M+CH3COO]- 585.49735 249.6
[M+Na-2H]- 547.45817 234.3
[M]+ 526.48295 247.2
[M]- 526.48405 247.2
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.