CID 56937442

1-dodecanoyl-2-docosanoyl-3-(13z,16z-docosadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C59H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H110O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h16,19,23,25,56H,4-15,17-18,20-22,24,26-55H2,1-3H3/b19-16-,25-23-/t56-/m1/s1
InChIKey
GGLRXQJVHGQPBR-XHSUBMBYSA-N
Compound name
[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-dodecanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.83026 Da
Monoisotopic Mass

24.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.83754 326.6
[M+Na]+ 937.81948 330.2
[M-H]- 913.82298 309.0
[M+NH4]+ 932.86408 334.0
[M+K]+ 953.79342 340.1
[M+H-H2O]+ 897.82752 326.7
[M+HCOO]- 959.82846 321.8
[M+CH3COO]- 973.84411 321.7
[M+Na-2H]- 935.80493 303.8
[M]+ 914.82971 328.6
[M]- 914.83081 328.6
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.