CID 66413

Methylestradiol

Structural Information

Molecular Formula
C19H26O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey
JXQJDYXWHSVOEF-GFEQUFNTSA-N
Compound name
(8R,9S,13S,14S,17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

182
Patents

286.19327 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20055 169.7
[M+Na]+ 309.18249 180.5
[M+NH4]+ 304.22709 182.7
[M+K]+ 325.15643 170.8
[M-H]- 285.18599 172.6
[M+Na-2H]- 307.16794 173.7
[M]+ 286.19272 172.4
[M]- 286.19382 172.4
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