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
3
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 176.9
[M+Na]+ 339.19308 183.3
[M-H]- 315.19658 180.8
[M+NH4]+ 334.23768 197.9
[M+K]+ 355.16702 178.2
[M+H-H2O]+ 299.20112 170.6
[M+HCOO]- 361.20206 189.2
[M+CH3COO]- 375.21771 186.7
[M+Na-2H]- 337.17853 177.8
[M]+ 316.20331 174.9
[M]- 316.20441 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.