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 276.9
[M+Na]+ 689.60542 280.4
[M-H]- 665.60892 260.4
[M+NH4]+ 684.65002 278.7
[M+K]+ 705.57936 284.4
[M+H-H2O]+ 649.61346 276.3
[M+HCOO]- 711.61440 276.3
[M+CH3COO]- 725.63005 277.4
[M+Na-2H]- 687.59087 257.9
[M]+ 666.61565 276.3
[M]- 666.61675 276.3
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.