CID 117066509

[(17beta)-3-methoxyestra-1,3,5(10)-trien-17-yl]methanol

Structural Information

Molecular Formula
C20H28O2
SMILES
C[C@]12CC[C@H]3C([C@@H]1CC[C@@H]2CO)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C20H28O2/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(20)12-21/h5,7,11,14,17-19,21H,3-4,6,8-10,12H2,1-2H3/t14-,17-,18?,19+,20-/m1/s1
InChIKey
FSKRAXFONXVCRH-KMWGVVAASA-N
Compound name
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.20892 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 174.0
[M+Na]+ 323.19814 185.1
[M+NH4]+ 318.24274 185.8
[M+K]+ 339.17208 176.5
[M-H]- 299.20164 177.4
[M+Na-2H]- 321.18359 176.8
[M]+ 300.20837 176.7
[M]- 300.20947 176.7
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.