PubChemLite - Pregnan-3-one, (5alpha)- (C21H34O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-15,17-19H,4-13H2,1-3H3/t14-,15-,17-,18-,19-,20+,21-/m0/s1

InChIKey

JMAPHBFIBIHSIT-PMJYHDSJSA-N

Compound name

(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-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]+	303.26824	178.7
[M+Na]+	325.25018	182.8
[M-H]-	301.25368	182.4
[M+NH4]+	320.29478	202.4
[M+K]+	341.22412	176.7
[M+H-H2O]+	285.25822	171.8
[M+HCOO]-	347.25916	187.5
[M+CH3COO]-	361.27481	187.3
[M+Na-2H]-	323.23563	177.3
[M]+	302.26041	170.4
[M]-	302.26151	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.26824

178.7

[M+Na]+

325.25018

182.8

[M-H]-

301.25368

182.4

[M+NH4]+

320.29478

202.4

[M+K]+

341.22412

176.7

[M+H-H2O]+

285.25822

171.8

[M+HCOO]-

347.25916

187.5

[M+CH3COO]-

361.27481

187.3

[M+Na-2H]-

323.23563

177.3

[M]+

302.26041

170.4

[M]-

302.26151

170.4

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

Pregnan-3-one, (5alpha)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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