Isofurazadrol (C20H29NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H29NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-23-21-17)10-20(13,16)2/h11,13-16,18,22H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1

InChIKey

YYWMPTGXJBPRND-YNZDMMAESA-N

Compound name

(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-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]+	316.227096	177.7
[M+Na]+	338.209038	183.9
[M-H]-	314.212544	181.3
[M+NH4]+	333.253643	200.3
[M+K]+	354.182978	178.4
[M+H-H2O]+	298.217080	170.7
[M+HCOO]-	360.218021	185.3
[M+CH3COO]-	374.233671	186.7
[M+Na-2H]-	336.194486	177.6
[M]+	315.21927142	172.0
[M]-	315.22036858	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.227096

177.7

[M+Na]+

338.209038

183.9

[M-H]-

314.212544

181.3

[M+NH4]+

333.253643

200.3

[M+K]+

354.182978

178.4

[M+H-H2O]+

298.217080

170.7

[M+HCOO]-

360.218021

185.3

[M+CH3COO]-

374.233671

186.7

[M+Na-2H]-

336.194486

177.6

[M]+

315.21927142

172.0

[M]-

315.22036858

172.0

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

Isofurazadrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe