PubChemLite - 1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-3-(4-isopropylphenyl)-1-phenyl-urea (C31H38FN3O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)NC(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C31H38FN3O/c1-24(2)27-11-15-29(16-12-27)33-31(36)35(30-7-4-3-5-8-30)20-6-19-34-21-17-26(18-22-34)23-25-9-13-28(32)14-10-25/h3-5,7-16,24,26H,6,17-23H2,1-2H3,(H,33,36)

InChIKey

HFTJJGLGBNHQRJ-UHFFFAOYSA-N

Compound name

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-phenyl-3-(4-propan-2-ylphenyl)urea

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]+	488.30718	224.1
[M+Na]+	510.28912	223.2
[M-H]-	486.29262	232.4
[M+NH4]+	505.33372	228.3
[M+K]+	526.26306	216.8
[M+H-H2O]+	470.29716	209.5
[M+HCOO]-	532.29810	238.9
[M+CH3COO]-	546.31375	248.5
[M+Na-2H]-	508.27457	220.3
[M]+	487.29935	218.8
[M]-	487.30045	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.30718

224.1

[M+Na]+

510.28912

223.2

[M-H]-

486.29262

232.4

[M+NH4]+

505.33372

228.3

[M+K]+

526.26306

216.8

[M+H-H2O]+

470.29716

209.5

[M+HCOO]-

532.29810

238.9

[M+CH3COO]-

546.31375

248.5

[M+Na-2H]-

508.27457

220.3

[M]+

487.29935

218.8

[M]-

487.30045

218.8

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

1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]-3-(4-isopropylphenyl)-1-phenyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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