CID 56937220

1-dodecanoyl-2-(9z,12z-heptadecadienoyl)-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C52H90O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C52H90O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,27,29,49H,4-13,15,18,20-21,26,28,30-48H2,1-3H3/b17-14-,19-16-,24-22-,25-23-,29-27-/t49-/m1/s1
InChIKey
GNCUUJQEVRVMCS-FWUIIORRSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.67377 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.68105 299.9
[M+Na]+ 833.66299 306.5
[M-H]- 809.66649 287.3
[M+NH4]+ 828.70759 308.3
[M+K]+ 849.63693 312.1
[M+H-H2O]+ 793.67103 300.7
[M+HCOO]- 855.67197 300.2
[M+CH3COO]- 869.68762 301.3
[M+Na-2H]- 831.64844 281.2
[M]+ 810.67322 300.5
[M]- 810.67432 300.5
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.