CID 23623940

Norethisterone 4beta,5-oxide

Structural Information

Molecular Formula
C20H26O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@]45[C@@H]3CCC(=O)[C@@H]4O5
InChI
InChI=1S/C20H26O3/c1-3-19(22)10-8-14-12-7-11-20-15(4-5-16(21)17(20)23-20)13(12)6-9-18(14,19)2/h1,12-15,17,22H,4-11H2,2H3/t12-,13+,14+,15-,17+,18+,19+,20-/m1/s1
InChIKey
KFLSFLKSZVHGAZ-XNKASBSZSA-N
Compound name
(1S,2R,6R,8R,11R,12S,15R,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

314.1882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 175.9
[M+Na]+ 337.17742 186.6
[M+NH4]+ 332.22202 186.0
[M+K]+ 353.15136 175.2
[M-H]- 313.18092 178.3
[M+Na-2H]- 335.16287 178.0
[M]+ 314.18765 178.9
[M]- 314.18875 178.9
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

No patent data available for this compound.