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

32
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 178.0
[M+Na]+ 317.15122 190.6
[M-H]- 293.15472 180.0
[M+NH4]+ 312.19582 199.0
[M+K]+ 333.12516 176.7
[M+H-H2O]+ 277.15926 167.0
[M+HCOO]- 339.16020 186.0
[M+CH3COO]- 353.17585 186.8
[M+Na-2H]- 315.13667 179.8
[M]+ 294.16145 169.1
[M]- 294.16255 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