PubChemLite - Amp-945 (C28H32F3N5O2)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)CCC4=CC=CC=C4CC(=O)N)C(F)(F)F)OC

InChI

InChI=1S/C28H32F3N5O2/c1-36-13-11-19(12-14-36)21-8-10-24(25(15-21)38-2)35-27-33-17-22(28(29,30)31)23(34-27)9-7-18-5-3-4-6-20(18)16-26(32)37/h3-6,8,10,15,17,19H,7,9,11-14,16H2,1-2H3,(H2,32,37)(H,33,34,35)

InChIKey

AWJVIOYPZZZYAX-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

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]+	528.25808	231.8
[M+Na]+	550.24002	235.5
[M-H]-	526.24352	235.0
[M+NH4]+	545.28462	231.7
[M+K]+	566.21396	227.3
[M+H-H2O]+	510.24806	215.3
[M+HCOO]-	572.24900	241.2
[M+CH3COO]-	586.26465	253.0
[M+Na-2H]-	548.22547	228.6
[M]+	527.25025	225.3
[M]-	527.25135	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.25808

231.8

[M+Na]+

550.24002

235.5

[M-H]-

526.24352

235.0

[M+NH4]+

545.28462

231.7

[M+K]+

566.21396

227.3

[M+H-H2O]+

510.24806

215.3

[M+HCOO]-

572.24900

241.2

[M+CH3COO]-

586.26465

253.0

[M+Na-2H]-

548.22547

228.6

[M]+

527.25025

225.3

[M]-

527.25135

225.3

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

Amp-945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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