CID 131802784

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

Structural Information

Molecular Formula
C33H64O5
SMILES
CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C33H64O5/c1-4-5-6-19-24-27-33(36)38-31(28-34)29-37-32(35)26-23-21-18-16-14-12-10-8-7-9-11-13-15-17-20-22-25-30(2)3/h30-31,34H,4-29H2,1-3H3/t31-/m0/s1
InChIKey
VBJCRMUEBKIMJX-HKBQPEDESA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

540.4754 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.48268 250.0
[M+Na]+ 563.46462 250.6
[M+NH4]+ 558.50922 251.7
[M+K]+ 579.43856 249.8
[M-H]- 539.46812 237.4
[M+Na-2H]- 561.45007 249.9
[M]+ 540.47485 246.7
[M]- 540.47595 246.7
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.