CID 9545662

Tg(18:3/21:0/21:0)[iso3]

Structural Information

Molecular Formula
C63H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,34,60H,4-8,10-11,13-17,19-20,22-26,28-33,35-59H2,1-3H3/b12-9-,21-18-,34-27-/t60-/m1/s1
InChIKey
DBLQTMKOWFGQIN-SRUIGVKTSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.8772 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.88448 335.9
[M+Na]+ 991.86642 339.5
[M-H]- 967.86992 317.6
[M+NH4]+ 986.91102 343.6
[M+K]+ 1007.8404 350.5
[M+H-H2O]+ 951.87446 335.7
[M+HCOO]- 1013.8754 330.5
[M+CH3COO]- 1027.8911 330.3
[M+Na-2H]- 989.85187 312.3
[M]+ 968.87665 338.2
[M]- 968.87775 338.2
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.