CID 9543773

1-nonadecanoyl-2-eicosanoyl-sn-glycerol

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
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

patents stripe