Metynodiol (C21H30O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@]2([C@@H](CC[C@]2(C#C)O)[C@H]3[C@H]1[C@H]4CC[C@@H](C=C4CC3)O)C

InChI

InChI=1S/C21H30O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,11,13,15-19,22-23H,5-10,12H2,2-3H3/t13-,15-,16-,17-,18-,19+,20-,21-/m0/s1

InChIKey

DLTWUXUDIFVVOM-OSFPVTNASA-N

Compound name

(3S,8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-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]+	315.231856	181.5
[M+Na]+	337.213798	191.9
[M-H]-	313.217304	182.8
[M+NH4]+	332.258403	201.9
[M+K]+	353.187738	178.1
[M+H-H2O]+	297.221840	171.2
[M+HCOO]-	359.222781	185.3
[M+CH3COO]-	373.238431	189.0
[M+Na-2H]-	335.199246	180.1
[M]+	314.22403142	169.5
[M]-	314.22512858	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.231856

181.5

[M+Na]+

337.213798

191.9

[M-H]-

313.217304

182.8

[M+NH4]+

332.258403

201.9

[M+K]+

353.187738

178.1

[M+H-H2O]+

297.221840

171.2

[M+HCOO]-

359.222781

185.3

[M+CH3COO]-

373.238431

189.0

[M+Na-2H]-

335.199246

180.1

[M]+

314.22403142

169.5

[M]-

314.22512858

169.5

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

Metynodiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe