CID 9546063

Tg(20:4/20:5/22:0)[iso6]

Structural Information

Molecular Formula
C65H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/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/C65H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,36,38-39,41,45,47-48,50,62H,4-8,10-11,13-16,19,22-25,28,31-35,37,40,42-44,46,49,51-61H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,39-36-,41-38-,48-45-,50-47-/t62-/m1/s1
InChIKey
QEYTYSCNGNQBAE-WIASTJCTSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

984.8146 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.82188 330.5
[M+Na]+ 1007.8038 337.4
[M-H]- 983.80732 316.5
[M+NH4]+ 1002.8484 340.1
[M+K]+ 1023.7778 346.4
[M+H-H2O]+ 967.81186 330.4
[M+HCOO]- 1029.8128 329.5
[M+CH3COO]- 1043.8285 329.6
[M+Na-2H]- 1005.7893 309.2
[M]+ 984.81405 331.9
[M]- 984.81515 331.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe