CID 131756126

Tg(18:0/18:3(6z,9z,12z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C57H96O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,34,36-37,39,54H,4-6,8-9,11-15,17,20,22-24,26,29,31-33,35,38,40-53H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-/t54-/m1/s1
InChIKey
KCYUHXOTUWANPU-MJSRJYDASA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

876.7207 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.72798 317.1
[M+Na]+ 899.70992 318.6
[M+NH4]+ 894.75452 319.1
[M+K]+ 915.68386 322.0
[M-H]- 875.71342 303.0
[M+Na-2H]- 897.69537 312.7
[M]+ 876.72015 314.6
[M]- 876.72125 314.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.