CID 483219

8-alpha-(3-hydroxy-4-acetoxy-2-methylene-butanoyloxy

Structural Information

Molecular Formula
C22H28O8
SMILES
CC(=O)OCC(C(=C)C(=O)O[C@H]1C[C@@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)CO)(C)C=C)O
InChI
InChI=1S/C22H28O8/c1-7-22(6)8-16(29-20(26)12(3)15(25)10-28-14(5)24)17-13(4)21(27)30-19(17)18(22)11(2)9-23/h7,15-19,23,25H,1-4,8-10H2,5-6H3/t15?,16-,17+,18+,19-,22+/m0/s1
InChIKey
LQWWDXLONKHWEL-BWFBTWRRSA-N
Compound name
[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.1784 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18568 193.2
[M+Na]+ 443.16762 196.7
[M-H]- 419.17112 194.1
[M+NH4]+ 438.21222 205.2
[M+K]+ 459.14156 195.1
[M+H-H2O]+ 403.17566 190.2
[M+HCOO]- 465.17660 201.9
[M+CH3COO]- 479.19225 225.8
[M+Na-2H]- 441.15307 186.2
[M]+ 420.17785 194.5
[M]- 420.17895 194.5
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.