PubChemLite - [4-[4-[(z)-c-(4-bromophenyl)-n-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)methanone (C28H38BrN5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38BrN5O2S/c1-6-36-32-25(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(37-5)31-20(24)3/h7-10,22H,6,11-18H2,1-5H3/b32-25+

InChIKey

FSFHABHUUMNWRC-WGPBWIAQSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethyl-2-methylsulfanylpyrimidin-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]+	588.20021	220.4
[M+Na]+	610.18215	225.6
[M-H]-	586.18565	229.0
[M+NH4]+	605.22675	225.1
[M+K]+	626.15609	212.7
[M+H-H2O]+	570.19019	215.3
[M+HCOO]-	632.19113	224.0
[M+CH3COO]-	646.20678	253.3
[M+Na-2H]-	608.16760	217.5
[M]+	587.19238	237.5
[M]-	587.19348	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.20021

220.4

[M+Na]+

610.18215

225.6

[M-H]-

586.18565

229.0

[M+NH4]+

605.22675

225.1

[M+K]+

626.15609

212.7

[M+H-H2O]+

570.19019

215.3

[M+HCOO]-

632.19113

224.0

[M+CH3COO]-

646.20678

253.3

[M+Na-2H]-

608.16760

217.5

[M]+

587.19238

237.5

[M]-

587.19348

237.5

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]-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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