PubChemLite - (3-alpha,5-alpha)-3-aminopregnan-20-one 17-hydroxy- hydrochloride (C21H35NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H35NO2/c1-13(23)21(24)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,24H,4-12,22H2,1-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1

InChIKey

FHUTYZNYQPFFCX-JRRMKBMNSA-N

Compound name

1-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

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]+	334.27406	184.4
[M+Na]+	356.25600	188.2
[M-H]-	332.25950	186.2
[M+NH4]+	351.30060	207.4
[M+K]+	372.22994	182.4
[M+H-H2O]+	316.26404	178.7
[M+HCOO]-	378.26498	191.1
[M+CH3COO]-	392.28063	191.9
[M+Na-2H]-	354.24145	183.1
[M]+	333.26623	174.5
[M]-	333.26733	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.27406

184.4

[M+Na]+

356.25600

188.2

[M-H]-

332.25950

186.2

[M+NH4]+

351.30060

207.4

[M+K]+

372.22994

182.4

[M+H-H2O]+

316.26404

178.7

[M+HCOO]-

378.26498

191.1

[M+CH3COO]-

392.28063

191.9

[M+Na-2H]-

354.24145

183.1

[M]+

333.26623

174.5

[M]-

333.26733

174.5

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

(3-alpha,5-alpha)-3-aminopregnan-20-one 17-hydroxy- hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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