CID 9546060

Tg(20:5/20:5/21:0)[iso3]

Structural Information

Molecular Formula
C64H104O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C64H104O6/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/h8-9,11-12,17-18,20-21,26-27,29-30,35,37-38,40,44,46-47,49,61H,4-7,10,13-16,19,22-25,28,31-34,36,39,41-43,45,48,50-60H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,40-37-,47-44-,49-46-/t61-/m1/s1
InChIKey
GINIINDFVYNCCS-XVBGSSKPSA-N
Compound name
[(2S)-2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.78326 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.79054 326.4
[M+Na]+ 991.77248 334.0
[M-H]- 967.77598 313.5
[M+NH4]+ 986.81708 336.2
[M+K]+ 1007.7464 342.1
[M+H-H2O]+ 951.78052 326.4
[M+HCOO]- 1013.7815 326.5
[M+CH3COO]- 1027.7971 326.2
[M+Na-2H]- 989.75793 305.8
[M]+ 968.78271 327.3
[M]- 968.78381 327.3
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.