CID 122233729

(6r,8r,8ar)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f]benzofuran-4-one

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1=COC2=C1C(=O)C3=C([C@@H](C[C@H]([C@@]3(C2)C)O)O)C
InChI
InChI=1S/C15H18O4/c1-7-6-19-10-5-15(3)11(17)4-9(16)8(2)13(15)14(18)12(7)10/h6,9,11,16-17H,4-5H2,1-3H3/t9-,11-,15+/m1/s1
InChIKey
OWTHATSJKADCEB-OSQNNJELSA-N
Compound name
(6R,8R,8aR)-6,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1205 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 156.8
[M+Na]+ 285.10972 167.1
[M-H]- 261.11322 161.1
[M+NH4]+ 280.15432 177.9
[M+K]+ 301.08366 163.9
[M+H-H2O]+ 245.11776 153.0
[M+HCOO]- 307.11870 172.3
[M+CH3COO]- 321.13435 195.1
[M+Na-2H]- 283.09517 160.0
[M]+ 262.11995 157.7
[M]- 262.12105 157.7
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.