CID 5870

Estrone

Structural Information

Molecular Formula
C18H22O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey
DNXHEGUUPJUMQT-CBZIJGRNSA-N
Compound name
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

12191
References

53242
Patents

270.162 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 164.3
[M+Na]+ 293.15122 175.9
[M+NH4]+ 288.19582 176.2
[M+K]+ 309.12516 167.7
[M-H]- 269.15472 167.6
[M+Na-2H]- 291.13667 167.6
[M]+ 270.16145 167.0
[M]- 270.16255 167.0
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