PubChemLite - 52-79-9 (C20H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@H]3CCC(=O)C4

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/h1,13,15-18,22H,4-12H2,2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

OMGILQMNIZWNOK-XDQPPUBWSA-N

Compound name

(5S,8R,9R,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[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]+	301.21620	177.0
[M+Na]+	323.19814	186.8
[M-H]-	299.20164	179.1
[M+NH4]+	318.24274	198.1
[M+K]+	339.17208	173.2
[M+H-H2O]+	283.20618	166.2
[M+HCOO]-	345.20712	181.4
[M+CH3COO]-	359.22277	184.7
[M+Na-2H]-	321.18359	176.2
[M]+	300.20837	164.0
[M]-	300.20947	164.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.21620

177.0

[M+Na]+

323.19814

186.8

[M-H]-

299.20164

179.1

[M+NH4]+

318.24274

198.1

[M+K]+

339.17208

173.2

[M+H-H2O]+

283.20618

166.2

[M+HCOO]-

345.20712

181.4

[M+CH3COO]-

359.22277

184.7

[M+Na-2H]-

321.18359

176.2

[M]+

300.20837

164.0

[M]-

300.20947

164.0

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

52-79-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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