PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-methoxy-4,6-dimethyl-pyrimidin-5-yl)methanone (C28H38BrN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38BrN5O3/c1-6-37-32-25(21-7-9-23(29)10-8-21)22-11-15-34(16-12-22)28(4)13-17-33(18-14-28)26(35)24-19(2)30-27(36-5)31-20(24)3/h7-10,22H,6,11-18H2,1-5H3/b32-25+

InChIKey

PUXUJRVJBWERSP-WGPBWIAQSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2-methoxy-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]+	572.22308	228.2
[M+Na]+	594.20502	232.5
[M-H]-	570.20852	236.9
[M+NH4]+	589.24962	232.4
[M+K]+	610.17896	221.0
[M+H-H2O]+	554.21306	221.4
[M+HCOO]-	616.21400	235.8
[M+CH3COO]-	630.22965	252.5
[M+Na-2H]-	592.19047	225.4
[M]+	571.21525	244.0
[M]-	571.21635	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.22308

228.2

[M+Na]+

594.20502

232.5

[M-H]-

570.20852

236.9

[M+NH4]+

589.24962

232.4

[M+K]+

610.17896

221.0

[M+H-H2O]+

554.21306

221.4

[M+HCOO]-

616.21400

235.8

[M+CH3COO]-

630.22965

252.5

[M+Na-2H]-

592.19047

225.4

[M]+

571.21525

244.0

[M]-

571.21635

244.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe