CID 156962561

Nonacosanoylcarnitine

Structural Information

Molecular Formula
C36H72NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C36H71NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36(40)41-34(32-35(38)39)33-37(2,3)4/h34H,5-33H2,1-4H3/p+1
InChIKey
CVQVFKAWXPEJCD-UHFFFAOYSA-O
Compound name
(3-carboxy-2-nonacosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.54614 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.55342 262.6
[M+Na]+ 605.53536 267.9
[M-H]- 581.53886 253.0
[M+NH4]+ 600.57996 265.7
[M+K]+ 621.50930 268.4
[M+H-H2O]+ 565.54340 256.2
[M+HCOO]- 627.54434 267.8
[M+CH3COO]- 641.55999 260.9
[M+Na-2H]- 603.52081 246.4
[M]+ 582.54559 260.8
[M]- 582.54669 260.8
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.