PubChemLite - Schembl12167763 (C35H38N2O3)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)C(=O)NCC2=CC(=CC=C2)OC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)CCCC

InChI

InChI=1S/C35H38N2O3/c1-3-5-8-26-12-16-29(17-13-26)34(38)36-25-28-10-7-11-33(24-28)40-32-22-20-31(21-23-32)37-35(39)30-18-14-27(15-19-30)9-6-4-2/h7,10-24H,3-6,8-9,25H2,1-2H3,(H,36,38)(H,37,39)

InChIKey

IELUAKPQYFZUBD-UHFFFAOYSA-N

Compound name

4-butyl-N-[[3-[4-[(4-butylbenzoyl)amino]phenoxy]phenyl]methyl]benzamide

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]+	535.29555	238.0
[M+Na]+	557.27749	238.8
[M-H]-	533.28099	248.4
[M+NH4]+	552.32209	241.1
[M+K]+	573.25143	231.9
[M+H-H2O]+	517.28553	224.3
[M+HCOO]-	579.28647	257.9
[M+CH3COO]-	593.30212	255.4
[M+Na-2H]-	555.26294	235.4
[M]+	534.28772	239.7
[M]-	534.28882	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.29555

238.0

[M+Na]+

557.27749

238.8

[M-H]-

533.28099

248.4

[M+NH4]+

552.32209

241.1

[M+K]+

573.25143

231.9

[M+H-H2O]+

517.28553

224.3

[M+HCOO]-

579.28647

257.9

[M+CH3COO]-

593.30212

255.4

[M+Na-2H]-

555.26294

235.4

[M]+

534.28772

239.7

[M]-

534.28882

239.7

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

Schembl12167763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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