PubChemLite - Chembl161587 (C26H34BrN5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=N1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H34BrN5O2/c1-18-23(19(2)29-17-28-18)25(33)31-15-11-26(3,12-16-31)32-13-9-21(10-14-32)24(30-34-4)20-5-7-22(27)8-6-20/h5-8,17,21H,9-16H2,1-4H3/b30-24+

InChIKey

YOVJVIUBJPWGOX-BGABXYSRSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)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]+	528.19688	218.3
[M+Na]+	550.17882	223.0
[M-H]-	526.18232	227.0
[M+NH4]+	545.22342	224.0
[M+K]+	566.15276	211.0
[M+H-H2O]+	510.18686	211.7
[M+HCOO]-	572.18780	226.5
[M+CH3COO]-	586.20345	244.0
[M+Na-2H]-	548.16427	216.8
[M]+	527.18905	231.9
[M]-	527.19015	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.19688

218.3

[M+Na]+

550.17882

223.0

[M-H]-

526.18232

227.0

[M+NH4]+

545.22342

224.0

[M+K]+

566.15276

211.0

[M+H-H2O]+

510.18686

211.7

[M+HCOO]-

572.18780

226.5

[M+CH3COO]-

586.20345

244.0

[M+Na-2H]-

548.16427

216.8

[M]+

527.18905

231.9

[M]-

527.19015

231.9

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

Chembl161587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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