PubChemLite - Chembl142021 (C27H36BrN5O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(N=CN=C3C)C)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H36BrN5O2/c1-5-35-31-25(21-6-8-23(28)9-7-21)22-10-14-33(15-11-22)27(4)12-16-32(17-13-27)26(34)24-19(2)29-18-30-20(24)3/h6-9,18,22H,5,10-17H2,1-4H3/b31-25-

InChIKey

CUMNLLPTVALULI-GDWJVWIDSA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]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]+	542.21254	222.3
[M+Na]+	564.19448	226.5
[M-H]-	540.19798	230.8
[M+NH4]+	559.23908	227.5
[M+K]+	580.16842	214.3
[M+H-H2O]+	524.20252	215.5
[M+HCOO]-	586.20346	230.1
[M+CH3COO]-	600.21911	246.6
[M+Na-2H]-	562.17993	220.3
[M]+	541.20471	236.1
[M]-	541.20581	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.21254

222.3

[M+Na]+

564.19448

226.5

[M-H]-

540.19798

230.8

[M+NH4]+

559.23908

227.5

[M+K]+

580.16842

214.3

[M+H-H2O]+

524.20252

215.5

[M+HCOO]-

586.20346

230.1

[M+CH3COO]-

600.21911

246.6

[M+Na-2H]-

562.17993

220.3

[M]+

541.20471

236.1

[M]-

541.20581

236.1

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

Chembl142021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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