CID 9545016

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

Structural Information

Molecular Formula
C61H108O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30-31,33,58H,4-15,17,20,22-24,26,29,32,34-57H2,1-3H3/b19-16-,21-18-,28-25-,31-30-,33-27-/t58-/m1/s1
InChIKey
BFSQSLPKDMZHKF-PJRIBEROSA-N
Compound name
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.8146 Da
Monoisotopic Mass

23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.82188 326.3
[M+Na]+ 959.80382 331.4
[M-H]- 935.80732 310.4
[M+NH4]+ 954.84842 334.6
[M+K]+ 975.77776 340.7
[M+H-H2O]+ 919.81186 326.3
[M+HCOO]- 981.81280 323.3
[M+CH3COO]- 995.82845 323.7
[M+Na-2H]- 957.78927 304.4
[M]+ 936.81405 327.9
[M]- 936.81515 327.9
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.