CID 155802242

Dtxsid801047463

Structural Information

Molecular Formula
C44H78O9
SMILES
CCCCCCCCCCC/C=C\CCC(=O)O[C@@H](CO[C@@H]1C[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H78O9/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(46)52-36-38(35-51-39-33-37(34-45)42(48)44(50)43(39)49)53-41(47)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,26,28,37-39,42-45,48-50H,3-10,12,14-16,19-25,27,29-36H2,1-2H3/b13-11-,18-17-,28-26-/t37-,38+,39-,42+,43+,44+/m1/s1
InChIKey
OFYWDHVUMKXXEW-BHDLHHIESA-N
Compound name
[(2S)-2-[(Z)-hexadec-4-enoyl]oxy-3-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.5646 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.57188 281.5
[M+Na]+ 773.55382 282.2
[M-H]- 749.55732 271.1
[M+NH4]+ 768.59842 281.1
[M+K]+ 789.52776 284.4
[M+H-H2O]+ 733.56186 278.6
[M+HCOO]- 795.56280 284.2
[M+CH3COO]- 809.57845 283.2
[M+Na-2H]- 771.53927 260.1
[M]+ 750.56405 277.2
[M]- 750.56515 277.2
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.