PubChemLite - Norethisterone 4beta,5-oxide (C20H26O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.19548	172.4
[M+Na]+	337.17742	189.3
[M-H]-	313.18092	178.9
[M+NH4]+	332.22202	191.2
[M+K]+	353.15136	175.4
[M+H-H2O]+	297.18546	165.0
[M+HCOO]-	359.18640	176.7
[M+CH3COO]-	373.20205	182.5
[M+Na-2H]-	335.16287	176.3
[M]+	314.18765	167.8
[M]-	314.18875	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.19548

172.4

[M+Na]+

337.17742

189.3

[M-H]-

313.18092

178.9

[M+NH4]+

332.22202

191.2

[M+K]+

353.15136

175.4

[M+H-H2O]+

297.18546

165.0

[M+HCOO]-

359.18640

176.7

[M+CH3COO]-

373.20205

182.5

[M+Na-2H]-

335.16287

176.3

[M]+

314.18765

167.8

[M]-

314.18875

167.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Norethisterone 4beta,5-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe