PubChemLite - Chembl200988 (C29H30ClF2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NCCCN2CCCC2)NC(=O)COC3=C(C=C(C=C3)Cl)C(=O)C4=CC(=CC(=C4)F)F

InChI

InChI=1S/C29H30ClF2N3O3/c1-19-13-24(33-9-4-12-35-10-2-3-11-35)6-7-26(19)34-28(36)18-38-27-8-5-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h5-8,13-17,33H,2-4,9-12,18H2,1H3,(H,34,36)

InChIKey

BQCKQFOLQAVCNK-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide

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]+	542.20168	231.1
[M+Na]+	564.18362	235.3
[M-H]-	540.18712	239.0
[M+NH4]+	559.22822	236.2
[M+K]+	580.15756	227.3
[M+H-H2O]+	524.19166	217.9
[M+HCOO]-	586.19260	243.6
[M+CH3COO]-	600.20825	252.9
[M+Na-2H]-	562.16907	224.5
[M]+	541.19385	231.7
[M]-	541.19495	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.20168

231.1

[M+Na]+

564.18362

235.3

[M-H]-

540.18712

239.0

[M+NH4]+

559.22822

236.2

[M+K]+

580.15756

227.3

[M+H-H2O]+

524.19166

217.9

[M+HCOO]-

586.19260

243.6

[M+CH3COO]-

600.20825

252.9

[M+Na-2H]-

562.16907

224.5

[M]+

541.19385

231.7

[M]-

541.19495

231.7

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

Chembl200988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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