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]+ 333.20604 179.6
[M+Na]+ 355.18798 185.9
[M-H]- 331.19148 182.7
[M+NH4]+ 350.23258 199.0
[M+K]+ 371.16192 182.7
[M+H-H2O]+ 315.19602 173.2
[M+HCOO]- 377.19696 192.3
[M+CH3COO]- 391.21261 210.1
[M+Na-2H]- 353.17343 182.4
[M]+ 332.19821 179.9
[M]- 332.19931 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.