PubChemLite - 17beta-hydroxy-5beta-estran-3-one (C18H28O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13+,14-,15-,16+,17+,18+/m1/s1

InChIKey

RHVBIEJVJWNXBU-XZVKZCCLSA-N

Compound name

(5R,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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]+	277.21620	168.4
[M+Na]+	299.19814	172.2
[M-H]-	275.20164	171.0
[M+NH4]+	294.24274	190.4
[M+K]+	315.17208	166.6
[M+H-H2O]+	259.20618	162.4
[M+HCOO]-	321.20712	177.0
[M+CH3COO]-	335.22277	177.2
[M+Na-2H]-	297.18359	167.6
[M]+	276.20837	158.7
[M]-	276.20947	158.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

277.21620

168.4

[M+Na]+

299.19814

172.2

[M-H]-

275.20164

171.0

[M+NH4]+

294.24274

190.4

[M+K]+

315.17208

166.6

[M+H-H2O]+

259.20618

162.4

[M+HCOO]-

321.20712

177.0

[M+CH3COO]-

335.22277

177.2

[M+Na-2H]-

297.18359

167.6

[M]+

276.20837

158.7

[M]-

276.20947

158.7

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

17beta-hydroxy-5beta-estran-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe