CID 131802783

Dg(22:0/8:0/0:0)

Structural Information

Molecular Formula
C33H64O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChI
InChI=1S/C33H64O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-32(35)37-30-31(29-34)38-33(36)28-26-23-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
InChIKey
CSPQFUGHYJVYJM-HKBQPEDESA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

540.4754 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.48268 249.5
[M+Na]+ 563.46462 250.1
[M+NH4]+ 558.50922 250.3
[M+K]+ 579.43856 249.3
[M-H]- 539.46812 235.6
[M+Na-2H]- 561.45007 249.1
[M]+ 540.47485 245.7
[M]- 540.47595 245.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.