5-[2-ethoxy-5-(3-hydroxy-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6h-pyrazolo[4,5-d]pyrimidin-7-one (C22H30N6O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(C(C4)O)C)OCC)C

InChI

InChI=1S/C22H30N6O5S/c1-5-7-16-19-20(27(4)25-16)22(30)24-21(23-19)15-12-14(8-9-17(15)33-6-2)34(31,32)28-11-10-26(3)18(29)13-28/h8-9,12,18,29H,5-7,10-11,13H2,1-4H3,(H,23,24,30)

InChIKey

RLQYKWDOOMUAJD-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(3-hydroxy-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-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]+	491.207106	221.6
[M+Na]+	513.189048	231.1
[M-H]-	489.192554	223.3
[M+NH4]+	508.233653	223.2
[M+K]+	529.162988	223.4
[M+H-H2O]+	473.197090	212.0
[M+HCOO]-	535.198031	225.9
[M+CH3COO]-	549.213681	234.7
[M+Na-2H]-	511.174496	218.6
[M]+	490.19928142	226.4
[M]-	490.20037858	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.207106

221.6

[M+Na]+

513.189048

231.1

[M-H]-

489.192554

223.3

[M+NH4]+

508.233653

223.2

[M+K]+

529.162988

223.4

[M+H-H2O]+

473.197090

212.0

[M+HCOO]-

535.198031

225.9

[M+CH3COO]-

549.213681

234.7

[M+Na-2H]-

511.174496

218.6

[M]+

490.19928142

226.4

[M]-

490.20037858

226.4

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

5-[2-ethoxy-5-(3-hydroxy-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6h-pyrazolo[4,5-d]pyrimidin-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe