PubChemLite - (6s,8r,9s,13s,14s,17r)-17-ethynyl-6,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (C20H26O3)

Structural Information

Molecular Formula

SMILES

CC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O

InChI

InChI=1S/C20H26O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,10,13-15,17-18,22-23H,4-9,11H2,2H3

InChIKey

RONQVEAZNZIVHW-UHFFFAOYSA-N

Compound name

17-ethynyl-6,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	315.19548	180.1
[M+Na]+	337.17742	191.0
[M-H]-	313.18092	181.5
[M+NH4]+	332.22202	200.3
[M+K]+	353.15136	177.5
[M+H-H2O]+	297.18546	169.9
[M+HCOO]-	359.18640	184.5
[M+CH3COO]-	373.20205	187.8
[M+Na-2H]-	335.16287	179.4
[M]+	314.18765	168.5
[M]-	314.18875	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.19548

180.1

[M+Na]+

337.17742

191.0

[M-H]-

313.18092

181.5

[M+NH4]+

332.22202

200.3

[M+K]+

353.15136

177.5

[M+H-H2O]+

297.18546

169.9

[M+HCOO]-

359.18640

184.5

[M+CH3COO]-

373.20205

187.8

[M+Na-2H]-

335.16287

179.4

[M]+

314.18765

168.5

[M]-

314.18875

168.5

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

(6s,8r,9s,13s,14s,17r)-17-ethynyl-6,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe