PubChemLite - Schembl2947660 (C30H29BrClFN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)NCCN2CCC(CC2)O)NC(=O)CC3=C(C(=C(C=C3)Br)OC4=CC(=CC(=C4)C#N)Cl)F

InChI

InChI=1S/C30H29BrClFN4O4/c1-18-12-21(30(40)35-8-11-37-9-6-23(38)7-10-37)3-5-26(18)36-27(39)15-20-2-4-25(31)29(28(20)33)41-24-14-19(17-34)13-22(32)16-24/h2-5,12-14,16,23,38H,6-11,15H2,1H3,(H,35,40)(H,36,39)

InChIKey

WAZLSXHJZGIYEX-UHFFFAOYSA-N

Compound name

4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-methylbenzamide

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]+	643.11178	242.5
[M+Na]+	665.09372	250.6
[M-H]-	641.09722	247.8
[M+NH4]+	660.13832	244.5
[M+K]+	681.06766	234.6
[M+H-H2O]+	625.10176	229.9
[M+HCOO]-	687.10270	249.3
[M+CH3COO]-	701.11835	265.3
[M+Na-2H]-	663.07917	236.8
[M]+	642.10395	252.9
[M]-	642.10505	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.11178

242.5

[M+Na]+

665.09372

250.6

[M-H]-

641.09722

247.8

[M+NH4]+

660.13832

244.5

[M+K]+

681.06766

234.6

[M+H-H2O]+

625.10176

229.9

[M+HCOO]-

687.10270

249.3

[M+CH3COO]-

701.11835

265.3

[M+Na-2H]-

663.07917

236.8

[M]+

642.10395

252.9

[M]-

642.10505

252.9

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

Schembl2947660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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