CID 56940570

1-9z-nonadecenoyl-2-(10z,13z,16z-docosatrienoyl)-3-(7z,10z,13z,16z,19z-docosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C66H110O6
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C66H110O6/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/h7,10,16-17,19-20,25-26,28-30,33-37,41,44,63H,4-6,8-9,11-15,18,21-24,27,31-32,38-40,42-43,45-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,37-30-,44-41-/t63-/m1/s1
InChIKey
UNGOOJFZLPELNW-OEKFVFALSA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

998.83026 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.83754 333.2
[M+Na]+ 1021.8195 339.9
[M-H]- 997.82298 318.8
[M+NH4]+ 1016.8641 342.7
[M+K]+ 1037.7934 349.3
[M+H-H2O]+ 981.82752 333.0
[M+HCOO]- 1043.8285 331.9
[M+CH3COO]- 1057.8441 332.0
[M+Na-2H]- 1019.8049 311.6
[M]+ 998.82971 334.7
[M]- 998.83081 334.7
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.