CID 10327827

Chembl445509

Structural Information

Molecular Formula
C45H66O10
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H66O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,33-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
LZUMFOJNPXMVHE-FOAIJFERSA-N
Compound name
[(2S)-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.4656 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.47288 272.6
[M+Na]+ 789.45482 278.7
[M-H]- 765.45832 269.8
[M+NH4]+ 784.49942 276.4
[M+K]+ 805.42876 277.8
[M+H-H2O]+ 749.46286 272.6
[M+HCOO]- 811.46380 285.0
[M+CH3COO]- 825.47945 281.7
[M+Na-2H]- 787.44027 255.0
[M]+ 766.46505 268.7
[M]- 766.46615 268.8
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.