PubChemLite - Chembl201526 (C29H28ClF2N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)CCN2CCOCC2)NC(=O)COC3=C(C=C(C=C3)Cl)C(=O)C4=CC(=CC(=C4)F)F

InChI

InChI=1S/C29H28ClF2N3O5/c1-18-12-23(33-27(36)6-7-35-8-10-39-11-9-35)3-4-25(18)34-28(37)17-40-26-5-2-20(30)15-24(26)29(38)19-13-21(31)16-22(32)14-19/h2-5,12-16H,6-11,17H2,1H3,(H,33,36)(H,34,37)

InChIKey

JSTRBBFHRKOOAS-UHFFFAOYSA-N

Compound name

N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-3-morpholin-4-ylpropanamide

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]+	572.17588	237.5
[M+Na]+	594.15782	240.7
[M-H]-	570.16132	245.5
[M+NH4]+	589.20242	237.6
[M+K]+	610.13176	235.6
[M+H-H2O]+	554.16586	223.2
[M+HCOO]-	616.16680	246.3
[M+CH3COO]-	630.18245	258.4
[M+Na-2H]-	592.14327	232.4
[M]+	571.16805	238.0
[M]-	571.16915	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.17588

237.5

[M+Na]+

594.15782

240.7

[M-H]-

570.16132

245.5

[M+NH4]+

589.20242

237.6

[M+K]+

610.13176

235.6

[M+H-H2O]+

554.16586

223.2

[M+HCOO]-

616.16680

246.3

[M+CH3COO]-

630.18245

258.4

[M+Na-2H]-

592.14327

232.4

[M]+

571.16805

238.0

[M]-

571.16915

238.0

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

Chembl201526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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