CID 5991

Ethinyl estradiol

Structural Information

Molecular Formula
C20H24O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey
BFPYWIDHMRZLRN-SLHNCBLASA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

10498
References

63802
Patents

296.17764 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18492 172.0
[M+Na]+ 319.16686 182.6
[M+NH4]+ 314.21146 180.5
[M+K]+ 335.14080 170.2
[M-H]- 295.17036 166.4
[M+Na-2H]- 317.15231 172.8
[M]+ 296.17709 171.4
[M]- 296.17819 171.4
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