CID 246876

16-ketoestrone

Structural Information

Molecular Formula
C18H20O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)C2=O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1
InChIKey
ANPHVANSJXDRTP-BSXFFOKHSA-N
Compound name
(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

25
Patents

284.14124 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.148516 165.2
[M+Na]+ 307.130458 173.1
[M-H]- 283.133964 169.6
[M+NH4]+ 302.175063 187.4
[M+K]+ 323.104398 167.3
[M+H-H2O]+ 267.138500 159.5
[M+HCOO]- 329.139441 178.7
[M+CH3COO]- 343.155091 176.1
[M+Na-2H]- 305.115906 167.3
[M]+ 284.14069142 161.2
[M]- 284.14178858 161.2
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.