CID 11301534

2-methoxyestradiol-3-methylether

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)OC
InChI
InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
InChIKey
AVCFXYYRWRZONV-BKRJIHRRSA-N
Compound name
(8R,9S,13S,14S,17S)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

98
Patents

316.20386 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 176.5
[M+Na]+ 339.19308 187.4
[M+NH4]+ 334.23768 187.7
[M+K]+ 355.16702 179.6
[M-H]- 315.19658 179.4
[M+Na-2H]- 337.17853 178.7
[M]+ 316.20331 179.0
[M]- 316.20441 179.0
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