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]+	481.212876	214.7
[M+Na]+	503.194818	219.5
[M-H]-	479.198324	218.2
[M+NH4]+	498.239423	213.2
[M+K]+	519.168758	210.9
[M+H-H2O]+	463.202860	199.8
[M+HCOO]-	525.203801	217.5
[M+CH3COO]-	539.219451	218.2
[M+Na-2H]-	501.180266	214.8
[M]+	480.20505142	210.9
[M]-	480.20614858	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.212876

214.7

[M+Na]+

503.194818

219.5

[M-H]-

479.198324

218.2

[M+NH4]+

498.239423

213.2

[M+K]+

519.168758

210.9

[M+H-H2O]+

463.202860

199.8

[M+HCOO]-

525.203801

217.5

[M+CH3COO]-

539.219451

218.2

[M+Na-2H]-

501.180266

214.8

[M]+

480.20505142

210.9

[M]-

480.20614858

210.9

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

Literature stripe

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