CID 131766351

1-docosapentaenoyl-2-nervonoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C71H114O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,25-30,36-37,39-40,45-46,48-49,54,57,68H,4-7,10,13-16,19,22-24,31-35,38,41-44,47,50-53,55-56,58-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,57-54-/t68-/m1/s1
InChIKey
VZQSKZOFECMLQG-VMHNNXCWSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1062.8616 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.8689 341.9
[M+Na]+ 1085.8508 349.6
[M-H]- 1061.8543 328.2
[M+NH4]+ 1080.8954 352.3
[M+K]+ 1101.8248 359.5
[M+H-H2O]+ 1045.8589 341.4
[M+HCOO]- 1107.8598 341.3
[M+CH3COO]- 1121.8755 341.0
[M+Na-2H]- 1083.8363 320.1
[M]+ 1062.8611 343.6
[M]- 1062.8621 343.6
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.