Ns00117706 (C25H36N6O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCCO)C

InChI

InChI=1S/C25H36N6O5S/c1-4-7-20-22-23(31(3)29-20)25(33)28-24(27-22)19-16-18(9-10-21(19)36-15-6-14-32)37(34,35)26-12-11-17-8-5-13-30(17)2/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33)

InChIKey

UJBLEAFWMWIAOV-UHFFFAOYSA-N

Compound name

4-(3-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)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]+	533.254046	228.4
[M+Na]+	555.235988	235.6
[M-H]-	531.239494	231.7
[M+NH4]+	550.280593	231.3
[M+K]+	571.209928	228.6
[M+H-H2O]+	515.244030	219.7
[M+HCOO]-	577.244971	236.8
[M+CH3COO]-	591.260621	243.4
[M+Na-2H]-	553.221436	224.7
[M]+	532.24622142	235.3
[M]-	532.24731858	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.254046

228.4

[M+Na]+

555.235988

235.6

[M-H]-

531.239494

231.7

[M+NH4]+

550.280593

231.3

[M+K]+

571.209928

228.6

[M+H-H2O]+

515.244030

219.7

[M+HCOO]-

577.244971

236.8

[M+CH3COO]-

591.260621

243.4

[M+Na-2H]-

553.221436

224.7

[M]+

532.24622142

235.3

[M]-

532.24731858

235.3

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

Ns00117706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe