CID 90477801

Norethindrone 3-ethyl ether

Structural Information

Molecular Formula
C22H30O2
SMILES
CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)O)C
InChI
InChI=1S/C22H30O2/c1-4-22(23)13-11-20-19-8-6-15-14-16(24-5-2)7-9-17(15)18(19)10-12-21(20,22)3/h1,6,14,17-20,23H,5,7-13H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
QWUNBJUTBPRZJT-ZCPXKWAGSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.22458 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23186 181.2
[M+Na]+ 349.21380 191.0
[M+NH4]+ 344.25840 189.6
[M+K]+ 365.18774 178.1
[M-H]- 325.21730 175.8
[M+Na-2H]- 347.19925 181.1
[M]+ 326.22403 180.5
[M]- 326.22513 180.5
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

No patent data available for this compound.