CID 56937227

1-dodecanoyl-2-(9z,12z-heptadecadienoyl)-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H94O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C54H94O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,27-28,51H,4-13,15,18,20-21,26,29-50H2,1-3H3/b17-14-,19-16-,24-22-,25-23-,28-27-/t51-/m1/s1
InChIKey
MWVAWFHJDSBZNX-RPYSCZIPSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.705 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.71228 306.0
[M+Na]+ 861.69422 312.2
[M-H]- 837.69772 292.6
[M+NH4]+ 856.73882 314.3
[M+K]+ 877.66816 318.6
[M+H-H2O]+ 821.70226 306.6
[M+HCOO]- 883.70320 305.5
[M+CH3COO]- 897.71885 306.4
[M+Na-2H]- 859.67967 286.5
[M]+ 838.70445 306.7
[M]- 838.70555 306.7
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.