CID 516384

Chembl119855

Structural Information

Molecular Formula
C17H24O3
SMILES
C[C@]12CC[C@H](C([C@@H]1CCC3=C2C=C(C=C3)O)(C)CO)O
InChI
InChI=1S/C17H24O3/c1-16-8-7-15(20)17(2,10-18)14(16)6-4-11-3-5-12(19)9-13(11)16/h3,5,9,14-15,18-20H,4,6-8,10H2,1-2H3/t14-,15-,16-,17?/m1/s1
InChIKey
MKVVTIURJHUNFY-HJNZIYBASA-N
Compound name
(2R,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.17255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 165.9
[M+Na]+ 299.16177 173.0
[M-H]- 275.16527 167.0
[M+NH4]+ 294.20637 186.5
[M+K]+ 315.13571 168.0
[M+H-H2O]+ 259.16981 160.7
[M+HCOO]- 321.17075 177.4
[M+CH3COO]- 335.18640 194.9
[M+Na-2H]- 297.14722 170.4
[M]+ 276.17200 161.7
[M]- 276.17310 161.7
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.