PubChemLite - 1-piperazinecarboxaldehyde, 4-(8-(methyl(phenylmethyl)amino)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, s-oxide (C23H28N8O2S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1)C2=NC=NC3=C2N=C(N=C3N4CCS(=O)CC4)N5CCN(CC5)C=O

InChI

InChI=1S/C23H28N8O2S/c1-28(15-18-5-3-2-4-6-18)21-20-19(24-16-25-21)22(30-11-13-34(33)14-12-30)27-23(26-20)31-9-7-29(17-32)8-10-31/h2-6,16-17H,7-15H2,1H3

InChIKey

JDYRQZMSPXCPGY-UHFFFAOYSA-N

Compound name

4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde

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]+	481.21288	209.0
[M+Na]+	503.19482	223.0
[M+NH4]+	498.23942	213.6
[M+K]+	519.16876	214.2
[M-H]-	479.19832	214.1
[M+Na-2H]-	501.18027	216.9
[M]+	480.20505	212.7
[M]-	480.20615	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21288

209.0

[M+Na]+

503.19482

223.0

[M+NH4]+

498.23942

213.6

[M+K]+

519.16876

214.2

[M-H]-

479.19832

214.1

[M+Na-2H]-

501.18027

216.9

[M]+

480.20505

212.7

[M]-

480.20615

212.7

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

1-piperazinecarboxaldehyde, 4-(8-(methyl(phenylmethyl)amino)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, s-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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