4-ethoxy-3-[3-(3-hydroxypropyl)-1-methyl-7-oxo-6h-pyrazolo[4,5-d]pyrimidin-5-yl]-n-[2-(methylamino)ethyl]benzenesulfonamide (C20H28N6O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)NCCNC)C2=NC3=C(C(=O)N2)N(N=C3CCCO)C

InChI

InChI=1S/C20H28N6O5S/c1-4-31-16-8-7-13(32(29,30)22-10-9-21-2)12-14(16)19-23-17-15(6-5-11-27)25-26(3)18(17)20(28)24-19/h7-8,12,21-22,27H,4-6,9-11H2,1-3H3,(H,23,24,28)

InChIKey

FDKCXVLBLUXJPL-UHFFFAOYSA-N

Compound name

4-ethoxy-3-[3-(3-hydroxypropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-N-[2-(methylamino)ethyl]benzenesulfonamide

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]+	465.191476	209.7
[M+Na]+	487.173418	218.2
[M-H]-	463.176924	210.9
[M+NH4]+	482.218023	214.6
[M+K]+	503.147358	211.4
[M+H-H2O]+	447.181460	200.7
[M+HCOO]-	509.182401	222.4
[M+CH3COO]-	523.198051	233.7
[M+Na-2H]-	485.158866	212.0
[M]+	464.18365142	217.5
[M]-	464.18474858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.191476

209.7

[M+Na]+

487.173418

218.2

[M-H]-

463.176924

210.9

[M+NH4]+

482.218023

214.6

[M+K]+

503.147358

211.4

[M+H-H2O]+

447.181460

200.7

[M+HCOO]-

509.182401

222.4

[M+CH3COO]-

523.198051

233.7

[M+Na-2H]-

485.158866

212.0

[M]+

464.18365142

217.5

[M]-

464.18474858

217.5

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

4-ethoxy-3-[3-(3-hydroxypropyl)-1-methyl-7-oxo-6h-pyrazolo[4,5-d]pyrimidin-5-yl]-n-[2-(methylamino)ethyl]benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe