CID 56936940

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

Structural Information

Molecular Formula
C66H102O6
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](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/C66H102O6/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/h7-8,10-11,16-17,19-20,25-26,28-30,33-37,41-42,44-45,50-51,53-54,63H,4-6,9,12-15,18,21-24,27,31-32,38-40,43,46-49,52,55-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,37-30-,44-41-,45-42-,53-50-,54-51-/t63-/m1/s1
InChIKey
YTIWHPRPXSRINK-SQRTVVRISA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

990.76764 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.77492 327.8
[M+Na]+ 1013.7569 336.9
[M-H]- 989.76036 316.7
[M+NH4]+ 1008.8015 338.6
[M+K]+ 1029.7308 344.4
[M+H-H2O]+ 973.76490 327.8
[M+HCOO]- 1035.7658 329.8
[M+CH3COO]- 1049.7815 328.2
[M+Na-2H]- 1011.7423 308.0
[M]+ 990.76709 328.4
[M]- 990.76819 328.4
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.