CID 9545938

Tg(20:3/20:5/21:0)[iso6]

Structural Information

Molecular Formula
C64H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/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/C64H108O6/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/h9,12,17-18,20-21,26-27,29-30,35,37-38,40,46,49,61H,4-8,10-11,13-16,19,22-25,28,31-34,36,39,41-45,47-48,50-60H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,38-35-,40-37-,49-46-/t61-/m1/s1
InChIKey
WLXFHWWZDUMHKR-GNRICPJGSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.8146 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.82188 329.4
[M+Na]+ 995.80382 335.8
[M-H]- 971.80732 314.9
[M+NH4]+ 990.84842 338.6
[M+K]+ 1011.7778 344.9
[M+H-H2O]+ 955.81186 329.3
[M+HCOO]- 1017.8128 327.9
[M+CH3COO]- 1031.8285 328.1
[M+Na-2H]- 993.78927 307.9
[M]+ 972.81405 330.8
[M]- 972.81515 330.8
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.