CID 131801787

Dg(20:0/0:0/18:2n6)

Structural Information

Molecular Formula
C42H78O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)O
InChI
InChI=1S/C42H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,40,43H,3-13,15,17-19,21,23-39H2,1-2H3/b16-14-,22-20-/t40-/m0/s1
InChIKey
GVOUGKVDENLIJG-HQHGWSDISA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

662.5849 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.59218 274.9
[M+Na]+ 685.57412 275.7
[M+NH4]+ 680.61872 275.4
[M+K]+ 701.54806 276.4
[M-H]- 661.57762 259.6
[M+Na-2H]- 683.55957 272.5
[M]+ 662.58435 271.1
[M]- 662.58545 271.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.