CID 9545193

Tg(17:2/18:1/22:6)[iso6]

Structural Information

Molecular Formula
C60H98O6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-28,30-32,35,38,44,47,57H,4-6,8-9,11-14,17,20-23,29,33-34,36-37,39-43,45-46,48-56H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,31-30-,32-26-,38-35-,47-44-/t57-/m1/s1
InChIKey
WOYUBUKQXDATLB-OSYLTEPXSA-N
Compound name
[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.7363 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.74358 316.8
[M+Na]+ 937.72552 324.5
[M-H]- 913.72902 304.6
[M+NH4]+ 932.77012 326.4
[M+K]+ 953.69946 331.5
[M+H-H2O]+ 897.73356 317.1
[M+HCOO]- 959.73450 317.5
[M+CH3COO]- 973.75015 317.4
[M+Na-2H]- 935.71097 297.1
[M]+ 914.73575 317.4
[M]- 914.73685 317.4
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.