CID 9546013

Tg(19:0/22:0/22:3)[iso6]

Structural Information

Molecular Formula
C66H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C66H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,33,35,63H,4-15,17-18,20-24,26-27,29-32,34,36-62H2,1-3H3/b19-16-,28-25-,35-33-/t63-/m1/s1
InChIKey
ISRGXDHLFAHDNB-CGIQBRABSA-N
Compound name
[(2R)-1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-nonadecanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.92413 Da
Monoisotopic Mass

27.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.9314 344.2
[M+Na]+ 1033.9133 347.3
[M-H]- 1009.9169 324.9
[M+NH4]+ 1028.9580 351.9
[M+K]+ 1049.8873 359.5
[M+H-H2O]+ 993.92139 343.7
[M+HCOO]- 1055.9223 337.8
[M+CH3COO]- 1069.9380 337.3
[M+Na-2H]- 1031.8988 319.6
[M]+ 1010.9236 347.0
[M]- 1010.9247 347.0
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.