CID 9545873

Tg(20:2/20:5/21:0)[iso6]

Structural Information

Molecular Formula
C64H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,37,40,46,49,61H,4-8,10-11,13-16,19,22-25,28,31-36,38-39,41-45,47-48,50-60H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,40-37-,49-46-/t61-/m1/s1
InChIKey
VMHPLUPRORXKLF-GRBMSXCASA-N
Compound name
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.83026 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.83754 331.1
[M+Na]+ 997.81948 336.9
[M-H]- 973.82298 315.8
[M+NH4]+ 992.86408 340.0
[M+K]+ 1013.7934 346.5
[M+H-H2O]+ 957.82752 331.0
[M+HCOO]- 1019.8285 328.7
[M+CH3COO]- 1033.8441 329.1
[M+Na-2H]- 995.80493 309.1
[M]+ 974.82971 332.7
[M]- 974.83081 332.7
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.