PubChemLite - Ethynodiol (C20H28O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O2/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/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

JYILPERKVHXLNF-QMNUTNMBSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-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]+	301.21620	178.2
[M+Na]+	323.19814	188.3
[M-H]-	299.20164	179.4
[M+NH4]+	318.24274	198.9
[M+K]+	339.17208	174.6
[M+H-H2O]+	283.20618	167.7
[M+HCOO]-	345.20712	182.4
[M+CH3COO]-	359.22277	185.8
[M+Na-2H]-	321.18359	177.8
[M]+	300.20837	165.6
[M]-	300.20947	165.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.21620

178.2

[M+Na]+

323.19814

188.3

[M-H]-

299.20164

179.4

[M+NH4]+

318.24274

198.9

[M+K]+

339.17208

174.6

[M+H-H2O]+

283.20618

167.7

[M+HCOO]-

345.20712

182.4

[M+CH3COO]-

359.22277

185.8

[M+Na-2H]-

321.18359

177.8

[M]+

300.20837

165.6

[M]-

300.20947

165.6

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

Ethynodiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe