CID 9546011

Tg(18:2/22:3/22:3)[iso3]

Structural Information

Molecular Formula
C65H110O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32-36,62H,4-15,22-24,30-31,37-61H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-/t62-/m1/s1
InChIKey
QBIOGCMEMBACBC-WVZNHWRFSA-N
Compound name
[(2S)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]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

986.83026 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.83754 332.1
[M+Na]+ 1009.8195 338.4
[M-H]- 985.82298 317.3
[M+NH4]+ 1004.8641 341.3
[M+K]+ 1025.7934 347.9
[M+H-H2O]+ 969.82752 332.0
[M+HCOO]- 1031.8285 330.3
[M+CH3COO]- 1045.8441 330.5
[M+Na-2H]- 1007.8049 310.3
[M]+ 986.82971 333.7
[M]- 986.83081 333.7
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.