PubChemLite - Chembl321413 (C28H32BrF4N3O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CC=C3F)C(F)(F)F)C)\C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H32BrF4N3O2/c1-3-38-34-25(19-7-9-21(29)10-8-19)20-11-15-36(16-12-20)27(2)13-17-35(18-14-27)26(37)24-22(28(31,32)33)5-4-6-23(24)30/h4-10,20H,3,11-18H2,1-2H3/b34-25+

InChIKey

XBGWFPDHOIKUGB-YQCHCMBFSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone

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]+	598.16868	241.3
[M+Na]+	620.15062	245.9
[M-H]-	596.15412	247.1
[M+NH4]+	615.19522	246.7
[M+K]+	636.12456	232.7
[M+H-H2O]+	580.15866	232.5
[M+HCOO]-	642.15960	245.5
[M+CH3COO]-	656.17525	253.8
[M+Na-2H]-	618.13607	236.2
[M]+	597.16085	249.8
[M]-	597.16195	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.16868

241.3

[M+Na]+

620.15062

245.9

[M-H]-

596.15412

247.1

[M+NH4]+

615.19522

246.7

[M+K]+

636.12456

232.7

[M+H-H2O]+

580.15866

232.5

[M+HCOO]-

642.15960

245.5

[M+CH3COO]-

656.17525

253.8

[M+Na-2H]-

618.13607

236.2

[M]+

597.16085

249.8

[M]-

597.16195

249.8

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

Chembl321413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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