PubChemLite - (2-amino-4,6-dimethyl-pyrimidin-5-yl)-[4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone (C27H37BrN6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37BrN6O2/c1-5-36-32-24(20-6-8-22(28)9-7-20)21-10-14-34(15-11-21)27(4)12-16-33(17-13-27)25(35)23-18(2)30-26(29)31-19(23)3/h6-9,21H,5,10-17H2,1-4H3,(H2,29,30,31)/b32-24+

InChIKey

QXCCLDOGZNCHDB-FEZSWGLMSA-N

Compound name

(2-amino-4,6-dimethylpyrimidin-5-yl)-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-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]+	557.22338	225.2
[M+Na]+	579.20532	229.3
[M-H]-	555.20882	233.6
[M+NH4]+	574.24992	229.5
[M+K]+	595.17926	216.8
[M+H-H2O]+	539.21336	218.3
[M+HCOO]-	601.21430	233.4
[M+CH3COO]-	615.22995	252.3
[M+Na-2H]-	577.19077	222.6
[M]+	556.21555	238.0
[M]-	556.21665	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.22338

225.2

[M+Na]+

579.20532

229.3

[M-H]-

555.20882

233.6

[M+NH4]+

574.24992

229.5

[M+K]+

595.17926

216.8

[M+H-H2O]+

539.21336

218.3

[M+HCOO]-

601.21430

233.4

[M+CH3COO]-

615.22995

252.3

[M+Na-2H]-

577.19077

222.6

[M]+

556.21555

238.0

[M]-

556.21665

238.0

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

(2-amino-4,6-dimethyl-pyrimidin-5-yl)-[4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe