11-methylenelynestrenol (C21H28O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34

InChI

InChI=1S/C21H28O/c1-4-21(22)12-11-18-17-10-9-15-7-5-6-8-16(15)19(17)14(2)13-20(18,21)3/h1,7,16-19,22H,2,5-6,8-13H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1

InChIKey

DKRPZVPROVDZCP-OLGWUGKESA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

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]+	297.221296	178.2
[M+Na]+	319.203238	188.6
[M-H]-	295.206744	180.4
[M+NH4]+	314.247843	199.5
[M+K]+	335.177178	174.0
[M+H-H2O]+	279.211280	167.0
[M+HCOO]-	341.212221	183.4
[M+CH3COO]-	355.227871	186.1
[M+Na-2H]-	317.188686	177.3
[M]+	296.21347142	165.3
[M]-	296.21456858	165.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.221296

178.2

[M+Na]+

319.203238

188.6

[M-H]-

295.206744

180.4

[M+NH4]+

314.247843

199.5

[M+K]+

335.177178

174.0

[M+H-H2O]+

279.211280

167.0

[M+HCOO]-

341.212221

183.4

[M+CH3COO]-

355.227871

186.1

[M+Na-2H]-

317.188686

177.3

[M]+

296.21347142

165.3

[M]-

296.21456858

165.3

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

11-methylenelynestrenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe