PubChemLite - 142287-40-9 (C23H25N7OS2)

Structural Information

Molecular Formula

SMILES

CC1=NC=C2C(=N1)N(C(=NC2=O)SCCCN3CCN(CC3)C4=NC=CS4)C5=CC=CC=C5

InChI

InChI=1S/C23H25N7OS2/c1-17-25-16-19-20(26-17)30(18-6-3-2-4-7-18)23(27-21(19)31)32-14-5-9-28-10-12-29(13-11-28)22-24-8-15-33-22/h2-4,6-8,15-16H,5,9-14H2,1H3

InChIKey

ZBEAMZVHGCJXAK-UHFFFAOYSA-N

Compound name

7-methyl-1-phenyl-2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propylsulfanyl]pyrimido[4,5-d]pyrimidin-4-one

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]+	480.16348	208.2
[M+Na]+	502.14542	219.2
[M-H]-	478.14892	212.9
[M+NH4]+	497.19002	210.6
[M+K]+	518.11936	208.4
[M+H-H2O]+	462.15346	197.6
[M+HCOO]-	524.15440	212.0
[M+CH3COO]-	538.17005	214.5
[M+Na-2H]-	500.13087	206.7
[M]+	479.15565	211.0
[M]-	479.15675	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16348

208.2

[M+Na]+

502.14542

219.2

[M-H]-

478.14892

212.9

[M+NH4]+

497.19002

210.6

[M+K]+

518.11936

208.4

[M+H-H2O]+

462.15346

197.6

[M+HCOO]-

524.15440

212.0

[M+CH3COO]-

538.17005

214.5

[M+Na-2H]-

500.13087

206.7

[M]+

479.15565

211.0

[M]-

479.15675

211.0

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

142287-40-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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