142287-35-2 (C24H26N8OS)

Structural Information

Molecular Formula

SMILES

CC1=NC=C2C(=N1)N(C(=S)N(C2=O)CCCN3CCN(CC3)C4=NC=CC=N4)C5=CC=CC=C5

InChI

InChI=1S/C24H26N8OS/c1-18-27-17-20-21(28-18)32(19-7-3-2-4-8-19)24(34)31(22(20)33)12-6-11-29-13-15-30(16-14-29)23-25-9-5-10-26-23/h2-5,7-10,17H,6,11-16H2,1H3

InChIKey

GUZZSOKLLWQGEL-UHFFFAOYSA-N

Compound name

7-methyl-1-phenyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-sulfanylidenepyrimido[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]+	475.202316	219.9
[M+Na]+	497.184258	229.3
[M-H]-	473.187764	222.2
[M+NH4]+	492.228863	217.8
[M+K]+	513.158198	217.0
[M+H-H2O]+	457.192300	205.1
[M+HCOO]-	519.193241	223.3
[M+CH3COO]-	533.208891	224.0
[M+Na-2H]-	495.169706	220.2
[M]+	474.19449142	219.0
[M]-	474.19558858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.202316

219.9

[M+Na]+

497.184258

229.3

[M-H]-

473.187764

222.2

[M+NH4]+

492.228863

217.8

[M+K]+

513.158198

217.0

[M+H-H2O]+

457.192300

205.1

[M+HCOO]-

519.193241

223.3

[M+CH3COO]-

533.208891

224.0

[M+Na-2H]-

495.169706

220.2

[M]+

474.19449142

219.0

[M]-

474.19558858

219.0

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

142287-35-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe