CID 92895

Estrone 3-methyl ether

Structural Information

Molecular Formula
C19H24O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKey
BCWWDWHFBMPLFQ-VXNCWWDNSA-N
Compound name
(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

461
Patents

284.17764 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.18492 168.7
[M+Na]+ 307.16686 180.6
[M+NH4]+ 302.21146 180.8
[M+K]+ 323.14080 171.9
[M-H]- 283.17036 172.4
[M+Na-2H]- 305.15231 172.3
[M]+ 284.17709 171.6
[M]- 284.17819 171.6
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