CID 9545354

Tg(18:3/20:4/20:4)[iso3]

Structural Information

Molecular Formula
C61H96O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-34,36-37,42-43,45-46,58H,4-8,10-11,13-15,22-24,30-31,35,38-41,44,47-57H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-,45-42-,46-43-/t58-/m1/s1
InChIKey
SPDHJCJAJYRMFV-LBIHDVJCSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

924.7207 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.72798 316.8
[M+Na]+ 947.70992 325.5
[M-H]- 923.71342 305.9
[M+NH4]+ 942.75452 327.0
[M+K]+ 963.68386 331.9
[M+H-H2O]+ 907.71796 317.1
[M+HCOO]- 969.71890 318.8
[M+CH3COO]- 983.73455 317.8
[M+Na-2H]- 945.69537 297.7
[M]+ 924.72015 317.1
[M]- 924.72125 317.1
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