(3-alpha,5-alpha,20s)-3-aminopregnane-17,20-diol hydrochloride (C21H37NO2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([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)O

InChI

InChI=1S/C21H37NO2/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/h13-18,23-24H,4-12,22H2,1-3H3/t13-,14-,15+,16+,17-,18-,19-,20-,21-/m0/s1

InChIKey

BSBNEYCJMRSMMT-OXSVGAIHSA-N

Compound name

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

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]+	336.289716	186.0
[M+Na]+	358.271658	189.2
[M-H]-	334.275164	186.5
[M+NH4]+	353.316263	208.4
[M+K]+	374.245598	183.3
[M+H-H2O]+	318.279700	180.8
[M+HCOO]-	380.280641	191.0
[M+CH3COO]-	394.296291	192.8
[M+Na-2H]-	356.257106	184.3
[M]+	335.28189142	175.2
[M]-	335.28298858	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.289716

186.0

[M+Na]+

358.271658

189.2

[M-H]-

334.275164

186.5

[M+NH4]+

353.316263

208.4

[M+K]+

374.245598

183.3

[M+H-H2O]+

318.279700

180.8

[M+HCOO]-

380.280641

191.0

[M+CH3COO]-

394.296291

192.8

[M+Na-2H]-

356.257106

184.3

[M]+

335.28189142

175.2

[M]-

335.28298858

175.2

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,20s)-3-aminopregnane-17,20-diol hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe