PubChemLite - 4-{2-[4-bromo-3-(3-chloro-5-cyano-phenoxy)-2-fluoro-phenyl]-acetylamino}-3-chloro-n-[2-(4,4-difluoro-piperidin-1-yl)-ethyl]-benzamide (C29H24BrCl2F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(F)F)CCNC(=O)C2=CC(=C(C=C2)NC(=O)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F)Cl

InChI

InChI=1S/C29H24BrCl2F3N4O3/c30-22-3-1-18(26(33)27(22)42-21-12-17(16-36)11-20(31)15-21)14-25(40)38-24-4-2-19(13-23(24)32)28(41)37-7-10-39-8-5-29(34,35)6-9-39/h1-4,11-13,15H,5-10,14H2,(H,37,41)(H,38,40)

InChIKey

ASJZRQSCGKKMMN-UHFFFAOYSA-N

Compound name

4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chloro-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]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]+	683.04338	240.4
[M+Na]+	705.02532	251.7
[M-H]-	681.02882	244.5
[M+NH4]+	700.06992	244.3
[M+K]+	720.99926	233.9
[M+H-H2O]+	665.03336	227.8
[M+HCOO]-	727.03430	243.4
[M+CH3COO]-	741.04995	268.6
[M+Na-2H]-	703.01077	235.5
[M]+	682.03555	251.4
[M]-	682.03665	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.04338

240.4

[M+Na]+

705.02532

251.7

[M-H]-

681.02882

244.5

[M+NH4]+

700.06992

244.3

[M+K]+

720.99926

233.9

[M+H-H2O]+

665.03336

227.8

[M+HCOO]-

727.03430

243.4

[M+CH3COO]-

741.04995

268.6

[M+Na-2H]-

703.01077

235.5

[M]+

682.03555

251.4

[M]-

682.03665

251.4

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

4-{2-[4-bromo-3-(3-chloro-5-cyano-phenoxy)-2-fluoro-phenyl]-acetylamino}-3-chloro-n-[2-(4,4-difluoro-piperidin-1-yl)-ethyl]-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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