CID 9545554

Tg(18:3/20:0/22:2)[iso6]

Structural Information

Molecular Formula
C63H112O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H112O6/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/h9,12,16,18-19,21,25,27-28,34,60H,4-8,10-11,13-15,17,20,22-24,26,29-33,35-59H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,34-27-/t60-/m1/s1
InChIKey
VHWHMIVHTCKTPQ-QUDRZTQTSA-N
Compound name
[(2S)-2-icosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

964.8459 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.85318 331.9
[M+Na]+ 987.83512 336.7
[M-H]- 963.83862 315.3
[M+NH4]+ 982.87972 340.2
[M+K]+ 1003.8091 346.8
[M+H-H2O]+ 947.84316 331.8
[M+HCOO]- 1009.8441 328.2
[M+CH3COO]- 1023.8598 328.5
[M+Na-2H]- 985.82057 309.3
[M]+ 964.84535 333.8
[M]- 964.84645 333.8
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