CID 11150565

9,11-dehydro ethynyl estradiol

Structural Information

Molecular Formula
C20H22O2
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7-8,12,17-18,21-22H,4,6,9-11H2,2H3/t17-,18+,19+,20+/m1/s1
InChIKey
DUZHXWCAIBMQPI-FYQPLNBISA-N
Compound name
(8S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

294.162 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.169276 178.0
[M+Na]+ 317.151218 190.6
[M-H]- 293.154724 180.0
[M+NH4]+ 312.195823 199.0
[M+K]+ 333.125158 176.7
[M+H-H2O]+ 277.159260 167.0
[M+HCOO]- 339.160201 186.0
[M+CH3COO]- 353.175851 186.8
[M+Na-2H]- 315.136666 179.8
[M]+ 294.16145142 169.1
[M]- 294.16254858 169.1
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

patents stripe