PubChemLite - 3-(1-(2-(4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl)ethyl)-4-phenylpiperidin-4-yl)-1-dimethylurea (C33H38F2N4O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)NC1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)F)F)C5=CC=CC=C5

InChI

InChI=1S/C33H38F2N4O3/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25/h3-14,23H,15-22,24H2,1-2H3,(H,36,41)

InChIKey

QNLIUVLFRVYNCV-UHFFFAOYSA-N

Compound name

3-[1-[2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea

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]+	577.29848	242.5
[M+Na]+	599.28042	242.5
[M-H]-	575.28392	251.6
[M+NH4]+	594.32502	243.6
[M+K]+	615.25436	238.6
[M+H-H2O]+	559.28846	225.1
[M+HCOO]-	621.28940	250.8
[M+CH3COO]-	635.30505	245.0
[M+Na-2H]-	597.26587	238.9
[M]+	576.29065	234.5
[M]-	576.29175	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.29848

242.5

[M+Na]+

599.28042

242.5

[M-H]-

575.28392

251.6

[M+NH4]+

594.32502

243.6

[M+K]+

615.25436

238.6

[M+H-H2O]+

559.28846

225.1

[M+HCOO]-

621.28940

250.8

[M+CH3COO]-

635.30505

245.0

[M+Na-2H]-

597.26587

238.9

[M]+

576.29065

234.5

[M]-

576.29175

234.5

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

3-(1-(2-(4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl)ethyl)-4-phenylpiperidin-4-yl)-1-dimethylurea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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