PubChemLite - Moxestrol (C21H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O)OC

InChI

InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1

InChIKey

MTMZZIPTQITGCY-OLGWUGKESA-N

Compound name

(8S,9S,11S,13S,14S,17R)-17-ethynyl-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

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]+	327.19548	177.1
[M+Na]+	349.17742	187.3
[M+NH4]+	344.22202	184.9
[M+K]+	365.15136	175.4
[M-H]-	325.18092	171.0
[M+Na-2H]-	347.16287	177.2
[M]+	326.18765	176.3
[M]-	326.18875	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19548

177.1

[M+Na]+

349.17742

187.3

[M+NH4]+

344.22202

184.9

[M+K]+

365.15136

175.4

[M-H]-

325.18092

171.0

[M+Na-2H]-

347.16287

177.2

[M]+

326.18765

176.3

[M]-

326.18875

176.3

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

Moxestrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe