CID 171121131

Solacetal a

Structural Information

Molecular Formula
C27H40O7
SMILES
CC/C=C/C/C=C\[C@@H]1[C@H]([C@@H](O[C@@H](O1)C2=CC(=C(C=C2)O)OC)CCCCCCCC(=O)OC)O
InChI
InChI=1S/C27H40O7/c1-4-5-6-8-11-14-22-26(30)23(15-12-9-7-10-13-16-25(29)32-3)34-27(33-22)20-17-18-21(28)24(19-20)31-2/h5-6,11,14,17-19,22-23,26-28,30H,4,7-10,12-13,15-16H2,1-3H3/b6-5+,14-11-/t22-,23+,26-,27-/m1/s1
InChIKey
ALUUTMMYTWUEJL-FYKSXXDPSA-N
Compound name
methyl 8-[(2S,4S,5S,6R)-6-[(1Z,4E)-hepta-1,4-dienyl]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-4-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2774 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.28468 222.3
[M+Na]+ 499.26662 224.1
[M-H]- 475.27012 225.6
[M+NH4]+ 494.31122 226.3
[M+K]+ 515.24056 221.4
[M+H-H2O]+ 459.27466 213.0
[M+HCOO]- 521.27560 233.9
[M+CH3COO]- 535.29125 235.2
[M+Na-2H]- 497.25207 217.3
[M]+ 476.27685 228.4
[M]- 476.27795 228.4
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.