CID 131802746

Dg(21:0/18:0/0:0)

Structural Information

Molecular Formula
C42H82O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m0/s1
InChIKey
CUWPDNRZKHZAPV-FAIXQHPJSA-N
Compound name
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

666.6162 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.62348 279.3
[M+Na]+ 689.60542 279.2
[M+NH4]+ 684.65002 279.9
[M+K]+ 705.57936 280.1
[M-H]- 665.60892 262.5
[M+Na-2H]- 687.59087 276.1
[M]+ 666.61565 275.0
[M]- 666.61675 275.0
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.