CID 131757353

Schembl29651567

Structural Information

Molecular Formula
C71H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C71H126O6/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/h8,11,17,20,26,29,36,39,45,48,54,57,68H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-44,46-47,49-53,55-56,58-67H2,1-3H3/b11-8-,20-17-,29-26-,39-36-,48-45-,57-54-/t68-/m1/s1
InChIKey
LFSPPMBJMGAFPG-ASMNCZLRSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

1074.9554 Da
Monoisotopic Mass

28.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.9627 351.4
[M+Na]+ 1097.9446 355.6
[M-H]- 1073.9481 332.8
[M+NH4]+ 1092.9892 360.1
[M+K]+ 1113.9186 368.4
[M+H-H2O]+ 1057.9527 350.8
[M+HCOO]- 1119.9536 345.9
[M+CH3COO]- 1133.9693 346.2
[M+Na-2H]- 1095.9301 326.9
[M]+ 1074.9549 354.5
[M]- 1074.9559 354.5
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