CID 11209099

6-oxo-ethinylestradiol

Structural Information

Molecular Formula
C20H22O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC(=O)C4=C3C=CC(=C4)O
InChI
InChI=1S/C20H22O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17,21,23H,6-9,11H2,2H3/t14-,15-,17+,19+,20+/m1/s1
InChIKey
QHTAUDUBRNENFJ-VCNAKFCDSA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

310.1569 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 173.1
[M+Na]+ 333.14612 183.6
[M+NH4]+ 328.19072 180.8
[M+K]+ 349.12006 171.8
[M-H]- 309.14962 166.9
[M+Na-2H]- 331.13157 173.3
[M]+ 310.15635 172.2
[M]- 310.15745 172.2
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