CID 9545469

Tg(18:2/20:1/22:3)[iso6]

Structural Information

Molecular Formula
C63H110O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H110O6/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/h16,18-19,21,25-29,31,33-34,60H,4-15,17,20,22-24,30,32,35-59H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,33-31-,34-27-/t60-/m1/s1
InChIKey
UVPJTXAGSMQCST-VPIBVTIGSA-N
Compound name
[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

962.83026 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.83754 330.1
[M+Na]+ 985.81948 335.5
[M-H]- 961.82298 314.3
[M+NH4]+ 980.86408 338.7
[M+K]+ 1001.7934 345.1
[M+H-H2O]+ 945.82752 330.0
[M+HCOO]- 1007.8285 327.2
[M+CH3COO]- 1021.8441 327.6
[M+Na-2H]- 983.80493 308.0
[M]+ 962.82971 331.8
[M]- 962.83081 331.8
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.