CID 59878636

116198-44-8

Structural Information

Molecular Formula
C63H98O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,38-39,41-42,47-48,50-51,60H,4-6,9,12-15,18,21-24,29-30,35-37,40,43-46,49,52-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,41-38-,42-39-,50-47-,51-48-
InChIKey
VLEDHTUUVAXNOJ-QPPLYHLQSA-N
Compound name
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

950.7363 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.743576 321.0
[M+Na]+ 973.725518 330.0
[M-H]- 949.729024 310.2
[M+NH4]+ 968.770123 331.5
[M+K]+ 989.699458 336.7
[M+H-H2O]+ 933.733560 321.2
[M+HCOO]- 995.734501 323.2
[M+CH3COO]- 1009.750151 321.8
[M+Na-2H]- 971.710966 301.7
[M]+ 950.73575142 321.4
[M]- 950.73684858 321.4
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

patents stripe