CID 66419

6-ketoestradiol

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC(=O)C4=C3C=CC(=C4)O
InChI
InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1
InChIKey
ZHTDDOWJIRXOMA-YVEZLPLXSA-N
Compound name
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

166
Patents

286.1569 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 166.9
[M+Na]+ 309.14612 177.7
[M+NH4]+ 304.19072 177.8
[M+K]+ 325.12006 170.7
[M-H]- 285.14962 169.2
[M+Na-2H]- 307.13157 169.0
[M]+ 286.15635 169.1
[M]- 286.15745 169.1
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