PubChemLite - Piperazine, 1-(2-furanylcarbonyl)-4-(4-(4-morpholinyl)-8-((phenylmethyl)thio)pyrimido(5,4-d)pyrimidin-2-yl)- (C26H27N7O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC3=C(C(=N2)N4CCOCC4)N=CN=C3SCC5=CC=CC=C5)C(=O)C6=CC=CO6

InChI

InChI=1S/C26H27N7O3S/c34-25(20-7-4-14-36-20)32-8-10-33(11-9-32)26-29-22-21(23(30-26)31-12-15-35-16-13-31)27-18-28-24(22)37-17-19-5-2-1-3-6-19/h1-7,14,18H,8-13,15-17H2

InChIKey

OUOXXXBUTWOHET-UHFFFAOYSA-N

Compound name

[4-(8-benzylsulfanyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl)piperazin-1-yl]-(furan-2-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]+	518.19692	217.9
[M+Na]+	540.17886	223.7
[M-H]-	516.18236	225.3
[M+NH4]+	535.22346	213.7
[M+K]+	556.15280	217.3
[M+H-H2O]+	500.18690	203.8
[M+HCOO]-	562.18784	219.7
[M+CH3COO]-	576.20349	221.9
[M+Na-2H]-	538.16431	215.1
[M]+	517.18909	216.1
[M]-	517.19019	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.19692

217.9

[M+Na]+

540.17886

223.7

[M-H]-

516.18236

225.3

[M+NH4]+

535.22346

213.7

[M+K]+

556.15280

217.3

[M+H-H2O]+

500.18690

203.8

[M+HCOO]-

562.18784

219.7

[M+CH3COO]-

576.20349

221.9

[M+Na-2H]-

538.16431

215.1

[M]+

517.18909

216.1

[M]-

517.19019

216.1

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

Piperazine, 1-(2-furanylcarbonyl)-4-(4-(4-morpholinyl)-8-((phenylmethyl)thio)pyrimido(5,4-d)pyrimidin-2-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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