PubChemLite - Schembl2942765 (C30H28BrCl2FN4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CN1CCCC1)NC(=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/C30H28BrCl2FN4O3/c1-30(2,17-38-9-3-4-10-38)37-29(40)20-6-8-25(24(33)13-20)36-26(39)14-19-5-7-23(31)28(27(19)34)41-22-12-18(16-35)11-21(32)15-22/h5-8,11-13,15H,3-4,9-10,14,17H2,1-2H3,(H,36,39)(H,37,40)

InChIKey

FGWYRAMYULKYLU-UHFFFAOYSA-N

Compound name

4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chloro-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)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]+	661.07788	250.3
[M+Na]+	683.05982	260.4
[M-H]-	659.06332	257.1
[M+NH4]+	678.10442	254.8
[M+K]+	699.03376	243.4
[M+H-H2O]+	643.06786	238.9
[M+HCOO]-	705.06880	254.8
[M+CH3COO]-	719.08445	266.0
[M+Na-2H]-	681.04527	244.2
[M]+	660.07005	263.5
[M]-	660.07115	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.07788

250.3

[M+Na]+

683.05982

260.4

[M-H]-

659.06332

257.1

[M+NH4]+

678.10442

254.8

[M+K]+

699.03376

243.4

[M+H-H2O]+

643.06786

238.9

[M+HCOO]-

705.06880

254.8

[M+CH3COO]-

719.08445

266.0

[M+Na-2H]-

681.04527

244.2

[M]+

660.07005

263.5

[M]-

660.07115

263.5

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

Schembl2942765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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