CID 56937011

1-dodecanoyl-2-tetradecanoyl-3-(6z,9z,12z,15z-octadecatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C47H82O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H82O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h7,10,16,19,22-23,26,28,44H,4-6,8-9,11-15,17-18,20-21,24-25,27,29-43H2,1-3H3/b10-7-,19-16-,23-22-,28-26-/t44-/m1/s1
InChIKey
DQTSGDMJXFCFHQ-PNFPWBPJSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.61115 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.61843 286.2
[M+Na]+ 765.60037 293.0
[M-H]- 741.60387 274.7
[M+NH4]+ 760.64497 294.3
[M+K]+ 781.57431 297.1
[M+H-H2O]+ 725.60841 287.4
[M+HCOO]- 787.60935 287.5
[M+CH3COO]- 801.62500 289.3
[M+Na-2H]- 763.58582 268.9
[M]+ 742.61060 286.7
[M]- 742.61170 286.7
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.