CID 56940559

1-9z-nonadecenoyl-2-docosanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C66H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C66H114O6/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/h7,10,16,19,25,28,30,33,35,37,41,44,50,53,63H,4-6,8-9,11-15,17-18,20-24,26-27,29,31-32,34,36,38-40,42-43,45-49,51-52,54-62H2,1-3H3/b10-7-,19-16-,28-25-,35-33-,37-30-,44-41-,53-50-/t63-/m1/s1
InChIKey
JEMSMWSUABVRIR-QTQWHPDHSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1002.8615 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.8688 336.5
[M+Na]+ 1025.8507 342.0
[M-H]- 1001.8542 320.5
[M+NH4]+ 1020.8953 345.4
[M+K]+ 1041.8247 352.4
[M+H-H2O]+ 985.85876 336.2
[M+HCOO]- 1047.8597 333.5
[M+CH3COO]- 1061.8754 333.8
[M+Na-2H]- 1023.8362 313.9
[M]+ 1002.8610 338.4
[M]- 1002.8620 338.4
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.