PubChemLite - 17-ethynylandrost-2-ene-17-ol-17-acetate (C23H32O2)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C)C#C

InChI

InChI=1S/C23H32O2/c1-5-23(25-16(2)24)15-12-20-18-10-9-17-8-6-7-13-21(17,3)19(18)11-14-22(20,23)4/h1,6-7,17-20H,8-15H2,2-4H3/t17-,18-,19+,20+,21+,22+,23+/m1/s1

InChIKey

SQRBBVVZRKZEPF-OWNQEUAMSA-N

Compound name

[(5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	341.24751	189.3
[M+Na]+	363.22945	199.4
[M-H]-	339.23295	192.4
[M+NH4]+	358.27405	211.1
[M+K]+	379.20339	185.6
[M+H-H2O]+	323.23749	177.5
[M+HCOO]-	385.23843	194.5
[M+CH3COO]-	399.25408	196.8
[M+Na-2H]-	361.21490	188.4
[M]+	340.23968	179.3
[M]-	340.24078	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.24751

189.3

[M+Na]+

363.22945

199.4

[M-H]-

339.23295

192.4

[M+NH4]+

358.27405

211.1

[M+K]+

379.20339

185.6

[M+H-H2O]+

323.23749

177.5

[M+HCOO]-

385.23843

194.5

[M+CH3COO]-

399.25408

196.8

[M+Na-2H]-

361.21490

188.4

[M]+

340.23968

179.3

[M]-

340.24078

179.3

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

17-ethynylandrost-2-ene-17-ol-17-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe