CID 9544217

Tg(17:0/18:3/18:3)[iso3]

Structural Information

Molecular Formula
C56H96O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,53H,4-6,9,12-15,18,21-24,27,30-52H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-/t53-/m1/s1
InChIKey
IYGOQYAYRRPIQZ-HWVCCPOJSA-N
Compound name
[(2R)-3-heptadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.7207 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.72798 310.1
[M+Na]+ 887.70992 316.6
[M-H]- 863.71342 296.9
[M+NH4]+ 882.75452 318.8
[M+K]+ 903.68386 323.4
[M+H-H2O]+ 847.71796 310.6
[M+HCOO]- 909.71890 309.7
[M+CH3COO]- 923.73455 310.4
[M+Na-2H]- 885.69537 290.4
[M]+ 864.72015 310.9
[M]- 864.72125 310.9
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.