PubChemLite - 17-hydroxy-3-methoxyestra-2,5(10)-diene-17-carbonitrile (C20H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#N)O)CCC4=C3CC=C(C4)OC

InChI

InChI=1S/C20H27NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,16-18,22H,3,5-11H2,1-2H3/t16-,17-,18+,19+,20?/m1/s1

InChIKey

MEEGGHJZTZFSBQ-WYGKVCCSSA-N

Compound name

(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

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]+	314.21148	177.9
[M+Na]+	336.19342	188.5
[M-H]-	312.19692	181.4
[M+NH4]+	331.23802	198.9
[M+K]+	352.16736	176.4
[M+H-H2O]+	296.20146	166.2
[M+HCOO]-	358.20240	186.9
[M+CH3COO]-	372.21805	186.5
[M+Na-2H]-	334.17887	179.6
[M]+	313.20365	169.0
[M]-	313.20475	169.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.21148

177.9

[M+Na]+

336.19342

188.5

[M-H]-

312.19692

181.4

[M+NH4]+

331.23802

198.9

[M+K]+

352.16736

176.4

[M+H-H2O]+

296.20146

166.2

[M+HCOO]-

358.20240

186.9

[M+CH3COO]-

372.21805

186.5

[M+Na-2H]-

334.17887

179.6

[M]+

313.20365

169.0

[M]-

313.20475

169.0

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

17-hydroxy-3-methoxyestra-2,5(10)-diene-17-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe