CID 483220

(3ar,4s,5ar,6r,9s,9as,9br)-4,6-dihydroxy-9-(hydroxymethyl)-5a-methyl-3-methylene-4,5,6,7,8,9,9a,9b-octahydro-3ah-benzo[g]benzofuran-2-one

Structural Information

Molecular Formula
C15H22O5
SMILES
C[C@@]12C[C@@H]([C@@H]3[C@@H]([C@H]1[C@H](CC[C@H]2O)CO)OC(=O)C3=C)O
InChI
InChI=1S/C15H22O5/c1-7-11-9(17)5-15(2)10(18)4-3-8(6-16)12(15)13(11)20-14(7)19/h8-13,16-18H,1,3-6H2,2H3/t8-,9+,10-,11-,12-,13+,15+/m1/s1
InChIKey
GLWDRCNJLWLLTD-XKKYHAADSA-N
Compound name
(3aR,4S,5aR,6R,9S,9aS,9bR)-4,6-dihydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.14673 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 163.4
[M+Na]+ 305.13595 170.3
[M-H]- 281.13945 164.9
[M+NH4]+ 300.18055 182.4
[M+K]+ 321.10989 166.7
[M+H-H2O]+ 265.14399 160.2
[M+HCOO]- 327.14493 173.1
[M+CH3COO]- 341.16058 195.8
[M+Na-2H]- 303.12140 163.7
[M]+ 282.14618 159.0
[M]- 282.14728 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.