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

152
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 177.0
[M+Na]+ 339.19308 183.0
[M-H]- 315.19658 179.6
[M+NH4]+ 334.23768 197.4
[M+K]+ 355.16702 177.2
[M+H-H2O]+ 299.20112 171.2
[M+HCOO]- 361.20206 187.9
[M+CH3COO]- 375.21771 186.2
[M+Na-2H]- 337.17853 177.6
[M]+ 316.20331 173.3
[M]- 316.20441 173.3
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.