CID 131765396

Tg(22:4(7z,10z,13z,16z)/22:5(4z,7z,10z,13z,16z)/o-18:0)

Structural Information

Molecular Formula
C65H110O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C65H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-36,40-41,43-44,50,53,63H,4-15,18,21-24,27,30-32,37-39,42,45-49,51-52,54-62H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,53-50-/t63-/m1/s1
InChIKey
WGBIJFZCTCIYIR-QFWSIAILSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

970.8353 Da
Monoisotopic Mass

23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.84258 329.7
[M+Na]+ 993.82452 335.9
[M-H]- 969.82802 312.6
[M+NH4]+ 988.86912 336.4
[M+K]+ 1009.7985 345.0
[M+H-H2O]+ 953.83256 328.7
[M+HCOO]- 1015.8335 330.3
[M+CH3COO]- 1029.8492 328.9
[M+Na-2H]- 991.80997 307.6
[M]+ 970.83475 330.3
[M]- 970.83585 330.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.