PubChemLite - Ipenoxazone (C22H34N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1[C@H](OC(=O)N1CCCN2CCCCCC2)C3=CC=CC=C3

InChI

InChI=1S/C22H34N2O2/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3/t20-,21+/m0/s1

InChIKey

DQNMZSIJHFEYTM-LEWJYISDSA-N

Compound name

(4S,5R)-3-[3-(azepan-1-yl)propyl]-4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-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]+	359.26930	189.0
[M+Na]+	381.25124	189.8
[M-H]-	357.25474	195.7
[M+NH4]+	376.29584	198.1
[M+K]+	397.22518	190.1
[M+H-H2O]+	341.25928	178.7
[M+HCOO]-	403.26022	201.3
[M+CH3COO]-	417.27587	216.0
[M+Na-2H]-	379.23669	184.6
[M]+	358.26147	183.1
[M]-	358.26257	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.26930

189.0

[M+Na]+

381.25124

189.8

[M-H]-

357.25474

195.7

[M+NH4]+

376.29584

198.1

[M+K]+

397.22518

190.1

[M+H-H2O]+

341.25928

178.7

[M+HCOO]-

403.26022

201.3

[M+CH3COO]-

417.27587

216.0

[M+Na-2H]-

379.23669

184.6

[M]+

358.26147

183.1

[M]-

358.26257

183.1

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

Ipenoxazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe