CID 13267935

2-hydroxyestradiol-3-methyl ether

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OC
InChI
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKey
MMKYSUOJWFKECQ-SSTWWWIQSA-N
Compound name
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

21
Patents

302.1882 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 172.0
[M+Na]+ 325.17742 182.6
[M+NH4]+ 320.22202 183.0
[M+K]+ 341.15136 175.4
[M-H]- 301.18092 174.5
[M+Na-2H]- 323.16287 174.0
[M]+ 302.18765 174.3
[M]- 302.18875 174.3
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