PubChemLite - Schembl4847483 (C24H29BrF2N4O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)Br)CN2CCC(CC2)CNC(=O)CNC(=O)C3=CC(=C(C=C3N)F)F

InChI

InChI=1S/C24H29BrF2N4O3/c1-2-34-22-4-3-17(25)9-16(22)14-31-7-5-15(6-8-31)12-29-23(32)13-30-24(33)18-10-19(26)20(27)11-21(18)28/h3-4,9-11,15H,2,5-8,12-14,28H2,1H3,(H,29,32)(H,30,33)

InChIKey

XSTDAKFDSJBSIS-UHFFFAOYSA-N

Compound name

2-amino-N-[2-[[1-[(5-bromo-2-ethoxyphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide

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]+	539.14638	222.3
[M+Na]+	561.12832	227.0
[M-H]-	537.13182	228.2
[M+NH4]+	556.17292	228.6
[M+K]+	577.10226	213.4
[M+H-H2O]+	521.13636	214.6
[M+HCOO]-	583.13730	235.3
[M+CH3COO]-	597.15295	249.8
[M+Na-2H]-	559.11377	218.1
[M]+	538.13855	235.3
[M]-	538.13965	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.14638

222.3

[M+Na]+

561.12832

227.0

[M-H]-

537.13182

228.2

[M+NH4]+

556.17292

228.6

[M+K]+

577.10226

213.4

[M+H-H2O]+

521.13636

214.6

[M+HCOO]-

583.13730

235.3

[M+CH3COO]-

597.15295

249.8

[M+Na-2H]-

559.11377

218.1

[M]+

538.13855

235.3

[M]-

538.13965

235.3

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

Schembl4847483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe