PubChemLite - Ethinyl estradiol (C20H24O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey

BFPYWIDHMRZLRN-SLHNCBLASA-N

Compound name

(8R,9S,13S,14S,17R)-17-ethynyl-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]+	297.18492	178.0
[M+Na]+	319.16686	189.8
[M-H]-	295.17036	179.8
[M+NH4]+	314.21146	198.9
[M+K]+	335.14080	175.9
[M+H-H2O]+	279.17490	167.1
[M+HCOO]-	341.17584	184.8
[M+CH3COO]-	355.19149	186.4
[M+Na-2H]-	317.15231	179.1
[M]+	296.17709	167.8
[M]-	296.17819	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.18492

178.0

[M+Na]+

319.16686

189.8

[M-H]-

295.17036

179.8

[M+NH4]+

314.21146

198.9

[M+K]+

335.14080

175.9

[M+H-H2O]+

279.17490

167.1

[M+HCOO]-

341.17584

184.8

[M+CH3COO]-

355.19149

186.4

[M+Na-2H]-

317.15231

179.1

[M]+

296.17709

167.8

[M]-

296.17819

167.8

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

Ethinyl estradiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe