Androisoxazole (C21H31NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=CON=C5C4)C

InChI

InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1

InChIKey

NSYTUNFHWYMMHU-IYRCEVNGSA-N

Compound name

(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-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]+	330.242746	182.0
[M+Na]+	352.224688	189.1
[M-H]-	328.228194	185.7
[M+NH4]+	347.269293	206.0
[M+K]+	368.198628	183.3
[M+H-H2O]+	312.232730	174.7
[M+HCOO]-	374.233671	189.2
[M+CH3COO]-	388.249321	191.0
[M+Na-2H]-	350.210136	182.4
[M]+	329.23492142	177.1
[M]-	329.23601858	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.242746

182.0

[M+Na]+

352.224688

189.1

[M-H]-

328.228194

185.7

[M+NH4]+

347.269293

206.0

[M+K]+

368.198628

183.3

[M+H-H2O]+

312.232730

174.7

[M+HCOO]-

374.233671

189.2

[M+CH3COO]-

388.249321

191.0

[M+Na-2H]-

350.210136

182.4

[M]+

329.23492142

177.1

[M]-

329.23601858

177.1

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

Androisoxazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe