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
2
Annotation Hits

9
References

268
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 170.5
[M+Na]+ 309.18249 177.5
[M-H]- 285.18599 173.4
[M+NH4]+ 304.22709 194.0
[M+K]+ 325.15643 171.1
[M+H-H2O]+ 269.19053 164.7
[M+HCOO]- 331.19147 181.6
[M+CH3COO]- 345.20712 180.4
[M+Na-2H]- 307.16794 173.0
[M]+ 286.19272 165.0
[M]- 286.19382 165.0
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.