CID 15888158

3-hydroxy-17-oxa-17a-homoestra-1,3,5(10)-trien-17a-one

Structural Information

Molecular Formula
C18H22O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCOC2=O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H22O3/c1-18-8-6-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)7-9-21-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey
WZONKPYLKWCOPN-CBZIJGRNSA-N
Compound name
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 167.4
[M+Na]+ 309.14612 180.0
[M+NH4]+ 304.19072 178.8
[M+K]+ 325.12006 170.5
[M-H]- 285.14962 172.3
[M+Na-2H]- 307.13157 170.9
[M]+ 286.15635 170.8
[M]- 286.15745 170.8
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.