CID 171121133

Solacetal c

Structural Information

Molecular Formula
C27H42O7
SMILES
CCCCC/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/C27H42O7/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/h11,14,17-19,22-23,26-28,30H,4-10,12-13,15-16H2,1-3H3/b14-11-/t22-,23+,26-,27-/m1/s1
InChIKey
BRAJKTXAHZAWAJ-CXJDUWBVSA-N
Compound name
methyl 8-[(2S,4S,5S,6R)-6-[(Z)-hept-1-enyl]-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

478.29306 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30034 223.6
[M+Na]+ 501.28228 224.9
[M-H]- 477.28578 226.7
[M+NH4]+ 496.32688 227.4
[M+K]+ 517.25622 222.9
[M+H-H2O]+ 461.29032 214.1
[M+HCOO]- 523.29126 234.9
[M+CH3COO]- 537.30691 236.4
[M+Na-2H]- 499.26773 218.4
[M]+ 478.29251 230.4
[M]- 478.29361 230.4
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.