CID 171121132

Solacetal b

Structural Information

Molecular Formula
C26H38O6
SMILES
CC/C=C/C/C=C\[C@@H]1[C@H]([C@@H](O[C@@H](O1)C2=CC=C(C=C2)O)CCCCCCCC(=O)OC)O
InChI
InChI=1S/C26H38O6/c1-3-4-5-7-10-13-22-25(29)23(14-11-8-6-9-12-15-24(28)30-2)32-26(31-22)20-16-18-21(27)19-17-20/h4-5,10,13,16-19,22-23,25-27,29H,3,6-9,11-12,14-15H2,1-2H3/b5-4+,13-10-/t22-,23+,25-,26-/m1/s1
InChIKey
DNRPVMBGWBVXOO-QFDBAHOHSA-N
Compound name
methyl 8-[(2S,4S,5S,6R)-6-[(1Z,4E)-hepta-1,4-dienyl]-5-hydroxy-2-(4-hydroxyphenyl)-1,3-dioxan-4-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.26685 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.27413 215.7
[M+Na]+ 469.25607 217.3
[M-H]- 445.25957 218.9
[M+NH4]+ 464.30067 220.8
[M+K]+ 485.23001 213.9
[M+H-H2O]+ 429.26411 206.6
[M+HCOO]- 491.26505 227.5
[M+CH3COO]- 505.28070 228.6
[M+Na-2H]- 467.24152 211.6
[M]+ 446.26630 219.6
[M]- 446.26740 219.6
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.