CID 9545910

Tg(18:3/20:4/22:4)[iso6]

Structural Information

Molecular Formula
C63H100O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,31,33-34,36,38-39,41,45,48,60H,4-8,10-11,13-15,22-24,30,32,35,37,40,42-44,46-47,49-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,39-36-,41-38-,48-45-/t60-/m1/s1
InChIKey
PTCGGJDDKNMITC-FAWPTWECSA-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] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

952.752 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.75928 322.3
[M+Na]+ 975.74122 330.7
[M-H]- 951.74472 310.6
[M+NH4]+ 970.78582 332.5
[M+K]+ 991.71516 337.9
[M+H-H2O]+ 935.74926 322.4
[M+HCOO]- 997.75020 323.6
[M+CH3COO]- 1011.7659 322.8
[M+Na-2H]- 973.72667 302.5
[M]+ 952.75145 322.9
[M]- 952.75255 322.9
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