CID 516393

Methyl (4as,10ar)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)OC)CO)(C)C(=O)OC
InChI
InChI=1S/C20H28O4/c1-19-8-5-9-20(2,18(22)24-4)17(19)7-6-13-10-14(12-21)16(23-3)11-15(13)19/h10-11,17,21H,5-9,12H2,1-4H3/t17-,19-,20?/m1/s1
InChIKey
NJGVQZYMPBBZCL-RIBPFEIKSA-N
Compound name
methyl (4aS,10aR)-7-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 179.6
[M+Na]+ 355.187978 185.9
[M-H]- 331.191484 182.7
[M+NH4]+ 350.232583 199.0
[M+K]+ 371.161918 182.7
[M+H-H2O]+ 315.196020 173.2
[M+HCOO]- 377.196961 192.3
[M+CH3COO]- 391.212611 210.1
[M+Na-2H]- 353.173426 182.4
[M]+ 332.19821142 179.9
[M]- 332.19930858 179.9
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.