PubChemLite - 50639-43-5 (C31H38N2O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1=C(C=C(C=C1)OCC2=CC=CC=C2)OCC(CN3CCN(CC3)C4=CC(=C(C=C4)C)C)O

InChI

InChI=1S/C31H38N2O4/c1-4-30(35)29-13-12-28(36-21-25-8-6-5-7-9-25)19-31(29)37-22-27(34)20-32-14-16-33(17-15-32)26-11-10-23(2)24(3)18-26/h5-13,18-19,27,34H,4,14-17,20-22H2,1-3H3

InChIKey

UQNYSGNRBINBRU-UHFFFAOYSA-N

Compound name

1-[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]propan-1-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]+	503.29045	227.5
[M+Na]+	525.27239	228.7
[M-H]-	501.27589	234.1
[M+NH4]+	520.31699	229.3
[M+K]+	541.24633	222.8
[M+H-H2O]+	485.28043	213.7
[M+HCOO]-	547.28137	238.5
[M+CH3COO]-	561.29702	243.2
[M+Na-2H]-	523.25784	222.4
[M]+	502.28262	227.0
[M]-	502.28372	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.29045

227.5

[M+Na]+

525.27239

228.7

[M-H]-

501.27589

234.1

[M+NH4]+

520.31699

229.3

[M+K]+

541.24633

222.8

[M+H-H2O]+

485.28043

213.7

[M+HCOO]-

547.28137

238.5

[M+CH3COO]-

561.29702

243.2

[M+Na-2H]-

523.25784

222.4

[M]+

502.28262

227.0

[M]-

502.28372

227.0

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

50639-43-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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