CID 131802749

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

Structural Information

Molecular Formula
C42H82O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C42H82O5/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-30-33-36-42(45)47-40(37-43)38-46-41(44)35-32-29-26-23-20-17-15-14-16-19-22-25-28-31-34-39(3)5-2/h39-40,43H,4-38H2,1-3H3/t39?,40-/m0/s1
InChIKey
HGMJCIOLNGRZGE-YFCYKHDGSA-N
Compound name
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

666.6162 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.62348 280.1
[M+Na]+ 689.60542 279.9
[M+NH4]+ 684.65002 281.4
[M+K]+ 705.57936 280.8
[M-H]- 665.60892 264.5
[M+Na-2H]- 687.59087 277.1
[M]+ 666.61565 276.1
[M]- 666.61675 276.1
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.