CID 389888

1-hydroxy-2-[(2r)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5h-phenanthrene-3,4-dione

Structural Information

Molecular Formula
C19H22O4
SMILES
C[C@@H](CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O
InChI
InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m0/s1
InChIKey
LGZFJHSOBYVDLA-JTQLQIEISA-N
Compound name
1-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

36
Patents

314.1518 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 171.8
[M+Na]+ 337.14102 180.0
[M-H]- 313.14452 174.6
[M+NH4]+ 332.18562 189.7
[M+K]+ 353.11496 175.5
[M+H-H2O]+ 297.14906 166.1
[M+HCOO]- 359.15000 185.0
[M+CH3COO]- 373.16565 207.4
[M+Na-2H]- 335.12647 173.4
[M]+ 314.15125 171.2
[M]- 314.15235 171.2
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

patents stripe