CID 9543739

1-octadecanoyl-2-eicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C41H80O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChIKey
JPKVDETWOQEHQO-KDXMTYKHSA-N
Compound name
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

652.6006 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.60788 273.6
[M+Na]+ 675.58982 277.2
[M-H]- 651.59332 257.5
[M+NH4]+ 670.63442 275.4
[M+K]+ 691.56376 280.8
[M+H-H2O]+ 635.59786 273.1
[M+HCOO]- 697.59880 273.4
[M+CH3COO]- 711.61445 274.7
[M+Na-2H]- 673.57527 255.0
[M]+ 652.60005 273.0
[M]- 652.60115 273.0
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

patents stripe