PubChemLite - 1-[(z)-[benzofuran-2-yl-(3-methyl-3-phenyl-cyclobutyl)methylene]amino]oxy-3-morpholino-propan-2-ol (C27H32N2O4)

Structural Information

Molecular Formula

SMILES

CC1(CC(C1)/C(=N/OCC(CN2CCOCC2)O)/C3=CC4=CC=CC=C4O3)C5=CC=CC=C5

InChI

InChI=1S/C27H32N2O4/c1-27(22-8-3-2-4-9-22)16-21(17-27)26(25-15-20-7-5-6-10-24(20)33-25)28-32-19-23(30)18-29-11-13-31-14-12-29/h2-10,15,21,23,30H,11-14,16-19H2,1H3/b28-26-

InChIKey

NXLJCWWDJZQFFJ-SGEDCAFJSA-N

Compound name

1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-morpholin-4-ylpropan-2-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]+	449.24348	204.3
[M+Na]+	471.22542	204.9
[M-H]-	447.22892	215.5
[M+NH4]+	466.27002	205.8
[M+K]+	487.19936	206.5
[M+H-H2O]+	431.23346	188.3
[M+HCOO]-	493.23440	217.8
[M+CH3COO]-	507.25005	211.0
[M+Na-2H]-	469.21087	204.4
[M]+	448.23565	212.7
[M]-	448.23675	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.24348

204.3

[M+Na]+

471.22542

204.9

[M-H]-

447.22892

215.5

[M+NH4]+

466.27002

205.8

[M+K]+

487.19936

206.5

[M+H-H2O]+

431.23346

188.3

[M+HCOO]-

493.23440

217.8

[M+CH3COO]-

507.25005

211.0

[M+Na-2H]-

469.21087

204.4

[M]+

448.23565

212.7

[M]-

448.23675

212.7

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

1-[(z)-[benzofuran-2-yl-(3-methyl-3-phenyl-cyclobutyl)methylene]amino]oxy-3-morpholino-propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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