CID 56937435

1-dodecanoyl-2-heneicosanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C58H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C58H110O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h27,29,55H,4-26,28,30-54H2,1-3H3/b29-27-/t55-/m1/s1
InChIKey
DIBOKXCGAFCEGV-OQVTYODXSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-henicosanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.83026 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.83754 325.9
[M+Na]+ 925.81948 329.0
[M-H]- 901.82298 307.8
[M+NH4]+ 920.86408 333.0
[M+K]+ 941.79342 339.0
[M+H-H2O]+ 885.82752 325.9
[M+HCOO]- 947.82846 320.6
[M+CH3COO]- 961.84411 320.3
[M+Na-2H]- 923.80493 302.9
[M]+ 902.82971 327.9
[M]- 902.83081 327.9
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.