CID 383045

2-ethoxyestradiol

Structural Information

Molecular Formula
C20H28O3
SMILES
CCOC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4O)C)O
InChI
InChI=1S/C20H28O3/c1-3-23-18-11-15-12(10-17(18)21)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16,19,21-22H,3-9H2,1-2H3/t13-,14+,16-,19-,20-/m0/s1
InChIKey
GZGPTTWIZTVHKE-BKRJIHRRSA-N
Compound name
(8R,9S,13S,14S,17S)-2-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

129
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 186.9
[M+NH4]+ 334.23768 187.3
[M+K]+ 355.16702 179.4
[M-H]- 315.19658 179.0
[M+Na-2H]- 337.17853 178.2
[M]+ 316.20331 178.7
[M]- 316.20441 178.7
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