CID 9545961

Tg(18:3/21:0/22:2)[iso6]

Structural Information

Molecular Formula
C64H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C64H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,35,61H,4-8,10-11,13-15,17,20,22-24,26,29-34,36-60H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,35-27-/t61-/m1/s1
InChIKey
PSTOBCVCVCEESD-CZHUSWQVSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.8615 Da
Monoisotopic Mass

25.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.86878 334.7
[M+Na]+ 1001.8507 339.3
[M-H]- 977.85422 317.7
[M+NH4]+ 996.89532 343.0
[M+K]+ 1017.8247 349.8
[M+H-H2O]+ 961.85876 334.5
[M+HCOO]- 1023.8597 330.7
[M+CH3COO]- 1037.8754 330.9
[M+Na-2H]- 999.83617 311.8
[M]+ 978.86095 336.7
[M]- 978.86205 336.7
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.