CID 9816888

Delta9,11-estradiol

Structural Information

Molecular Formula
C18H22O2
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8,10,15-17,19-20H,2,4,6-7,9H2,1H3/t15-,16+,17+,18+/m1/s1
InChIKey
FABGTKBXHAEVKL-OWSLCNJRSA-N
Compound name
(8S,13S,14S,17S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

77
Patents

270.162 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 163.6
[M+Na]+ 293.15122 175.6
[M+NH4]+ 288.19582 175.5
[M+K]+ 309.12516 167.6
[M-H]- 269.15472 166.9
[M+Na-2H]- 291.13667 167.4
[M]+ 270.16145 166.4
[M]- 270.16255 166.4
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