CID 516389

Chembl331536

Structural Information

Molecular Formula
C20H26O4
SMILES
C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)OC)C=O)(C)C(=O)OC
InChI
InChI=1S/C20H26O4/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/h10-12,17H,5-9H2,1-4H3/t17-,19-,20?/m1/s1
InChIKey
OUOIOYFLGHKBIG-RIBPFEIKSA-N
Compound name
methyl (4aS,10aR)-7-formyl-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

330.1831 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 177.3
[M+Na]+ 353.17232 184.3
[M-H]- 329.17582 181.8
[M+NH4]+ 348.21692 197.4
[M+K]+ 369.14626 181.3
[M+H-H2O]+ 313.18036 170.6
[M+HCOO]- 375.18130 191.8
[M+CH3COO]- 389.19695 211.7
[M+Na-2H]- 351.15777 180.6
[M]+ 330.18255 178.6
[M]- 330.18365 178.6
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.