PubChemLite - 145131-47-1 (C34H40FN3O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CN(C4=CC=CC=C43)CC5=CC=C(C=C5)F

InChI

InChI=1S/C34H40FN3O/c1-23(2)27-11-9-12-28(24(3)4)32(27)37-33(39)36-22-34(18-7-8-19-34)30-21-38(31-13-6-5-10-29(30)31)20-25-14-16-26(35)17-15-25/h5-6,9-17,21,23-24H,7-8,18-20,22H2,1-4H3,(H2,36,37,39)

InChIKey

VHUDUIOMUUETFO-UHFFFAOYSA-N

Compound name

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[1-[(4-fluorophenyl)methyl]indol-3-yl]cyclopentyl]methyl]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]+	526.32283	232.5
[M+Na]+	548.30477	235.6
[M-H]-	524.30827	243.2
[M+NH4]+	543.34937	242.2
[M+K]+	564.27871	228.2
[M+H-H2O]+	508.31281	220.8
[M+HCOO]-	570.31375	249.3
[M+CH3COO]-	584.32940	238.5
[M+Na-2H]-	546.29022	225.9
[M]+	525.31500	231.4
[M]-	525.31610	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.32283

232.5

[M+Na]+

548.30477

235.6

[M-H]-

524.30827

243.2

[M+NH4]+

543.34937

242.2

[M+K]+

564.27871

228.2

[M+H-H2O]+

508.31281

220.8

[M+HCOO]-

570.31375

249.3

[M+CH3COO]-

584.32940

238.5

[M+Na-2H]-

546.29022

225.9

[M]+

525.31500

231.4

[M]-

525.31610

231.4

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

145131-47-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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