PubChemLite - 17-alpha-pregn-5-en-20-yne-3-beta,17-beta-diol (C21H30O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O

InChI

InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

InChIKey

VGJUOWGYQZYCII-TVWVXWENSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	315.23186	182.8
[M+Na]+	337.21380	193.9
[M-H]-	313.21730	184.3
[M+NH4]+	332.25840	204.8
[M+K]+	353.18774	179.3
[M+H-H2O]+	297.22184	172.3
[M+HCOO]-	359.22278	186.8
[M+CH3COO]-	373.23843	190.4
[M+Na-2H]-	335.19925	182.9
[M]+	314.22403	171.0
[M]-	314.22513	171.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

182.8

[M+Na]+

337.21380

193.9

[M-H]-

313.21730

184.3

[M+NH4]+

332.25840

204.8

[M+K]+

353.18774

179.3

[M+H-H2O]+

297.22184

172.3

[M+HCOO]-

359.22278

186.8

[M+CH3COO]-

373.23843

190.4

[M+Na-2H]-

335.19925

182.9

[M]+

314.22403

171.0

[M]-

314.22513

171.0

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

17-alpha-pregn-5-en-20-yne-3-beta,17-beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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