CID 156962559

Octacosanoylcarnitine

Structural Information

Molecular Formula
C35H70NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C35H69NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-35(39)40-33(31-34(37)38)32-36(2,3)4/h33H,5-32H2,1-4H3/p+1
InChIKey
UJDGFMWHYNDIDC-UHFFFAOYSA-O
Compound name
(3-carboxy-2-octacosanoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.53046 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.53774 259.2
[M+Na]+ 591.51968 264.6
[M-H]- 567.52318 249.9
[M+NH4]+ 586.56428 262.3
[M+K]+ 607.49362 264.8
[M+H-H2O]+ 551.52772 252.9
[M+HCOO]- 613.52866 264.7
[M+CH3COO]- 627.54431 258.1
[M+Na-2H]- 589.50513 243.4
[M]+ 568.52991 257.4
[M]- 568.53101 257.4
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.