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
10
Annotation Hits

10523
References

65507
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 178.0
[M+Na]+ 319.16686 189.8
[M-H]- 295.17036 179.8
[M+NH4]+ 314.21146 198.9
[M+K]+ 335.14080 175.9
[M+H-H2O]+ 279.17490 167.1
[M+HCOO]- 341.17584 184.8
[M+CH3COO]- 355.19149 186.4
[M+Na-2H]- 317.15231 179.1
[M]+ 296.17709 167.8
[M]- 296.17819 167.8
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.