CID 53477688

16-ketoestrone

Structural Information

Molecular Formula
C18H20O3
SMILES
C[C@]12CCC3C(C1CC(=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-/m0/s1
InChIKey
ANPHVANSJXDRTP-VLVBFLKRSA-N
Compound name
(13S)-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
3
Annotation Hits

12
References

20
Patents

284.14124 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 165.2
[M+Na]+ 307.13046 173.1
[M-H]- 283.13396 169.6
[M+NH4]+ 302.17506 187.4
[M+K]+ 323.10440 167.3
[M+H-H2O]+ 267.13850 159.5
[M+HCOO]- 329.13944 178.7
[M+CH3COO]- 343.15509 176.1
[M+Na-2H]- 305.11591 167.3
[M]+ 284.14069 161.2
[M]- 284.14179 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.