CID 483221

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

Structural Information

Molecular Formula
C20H28O8
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)OC(=O)C(=C)C(CO)O
InChI
InChI=1S/C20H28O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h11-17,21-24H,1-2,4-8H2,3H3/t11-,12?,13+,14-,15-,16-,17+,20+/m1/s1
InChIKey
RJUDPZVUPTWQOS-JODRLRJLSA-N
Compound name
[(3aR,4S,5aR,6R,9S,9aS,9bR)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.1784 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18568 189.7
[M+Na]+ 419.16762 192.8
[M-H]- 395.17112 188.7
[M+NH4]+ 414.21222 202.4
[M+K]+ 435.14156 190.6
[M+H-H2O]+ 379.17566 186.7
[M+HCOO]- 441.17660 193.8
[M+CH3COO]- 455.19225 217.2
[M+Na-2H]- 417.15307 185.0
[M]+ 396.17785 186.5
[M]- 396.17895 186.5
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.