CID 9544718

Tg(17:0/18:3/22:0)[iso6]

Structural Information

Molecular Formula
C60H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,32,57H,4-7,9-10,12-16,18-19,21-25,27-31,33-56H2,1-3H3/b11-8-,20-17-,32-26-/t57-/m1/s1
InChIKey
SSKOVCVFFYNVOT-MSKGUIJYSA-N
Compound name
[(2R)-3-heptadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.83026 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.83754 327.4
[M+Na]+ 949.81948 331.4
[M-H]- 925.82298 310.2
[M+NH4]+ 944.86408 335.1
[M+K]+ 965.79342 341.3
[M+H-H2O]+ 909.82752 327.4
[M+HCOO]- 971.82846 323.1
[M+CH3COO]- 985.84411 323.2
[M+Na-2H]- 947.80493 304.8
[M]+ 926.82971 329.3
[M]- 926.83081 329.3
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.