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

7
Patents

294.162 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16928 170.7
[M+Na]+ 317.15122 182.1
[M+NH4]+ 312.19582 179.2
[M+K]+ 333.12516 169.5
[M-H]- 293.15472 165.3
[M+Na-2H]- 315.13667 172.2
[M]+ 294.16145 170.3
[M]- 294.16255 170.3
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