CID 440168

6beta-hydroxyestradiol-17beta

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)O
InChI
InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1
InChIKey
QZZRQURPSRWTLG-UXCAXZQLSA-N
Compound name
(6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

39
Patents

288.17255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 167.6
[M+Na]+ 311.16177 177.8
[M+NH4]+ 306.20637 178.4
[M+K]+ 327.13571 171.1
[M-H]- 287.16527 169.6
[M+Na-2H]- 309.14722 169.2
[M]+ 288.17200 169.6
[M]- 288.17310 169.6
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