PubChemLite - Cr 635 (C29H40F3N3O3)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C29H40F3N3O3/c1-5-17-35(18-6-2)28(37)26(33-27(36)23-11-13-24(14-12-23)29(30,31)32)21-22-9-15-25(16-10-22)38-20-19-34(7-3)8-4/h9-16,26H,5-8,17-21H2,1-4H3,(H,33,36)

InChIKey

KQZXVNRVIDTWHV-UHFFFAOYSA-N

Compound name

N-[3-[4-[2-(diethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]-4-(trifluoromethyl)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]+	536.30948	236.0
[M+Na]+	558.29142	235.7
[M-H]-	534.29492	239.1
[M+NH4]+	553.33602	241.1
[M+K]+	574.26536	233.1
[M+H-H2O]+	518.29946	222.3
[M+HCOO]-	580.30040	252.4
[M+CH3COO]-	594.31605	263.3
[M+Na-2H]-	556.27687	230.3
[M]+	535.30165	238.2
[M]-	535.30275	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.30948

236.0

[M+Na]+

558.29142

235.7

[M-H]-

534.29492

239.1

[M+NH4]+

553.33602

241.1

[M+K]+

574.26536

233.1

[M+H-H2O]+

518.29946

222.3

[M+HCOO]-

580.30040

252.4

[M+CH3COO]-

594.31605

263.3

[M+Na-2H]-

556.27687

230.3

[M]+

535.30165

238.2

[M]-

535.30275

238.2

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

Cr 635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe