Ns00117487 (C25H36N6O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC2CCCN2C)C3=NC4=C(C(=O)N3)N(N=C4CC(C)O)C

InChI

InChI=1S/C25H36N6O5S/c1-5-13-36-21-9-8-18(37(34,35)26-11-10-17-7-6-12-30(17)3)15-19(21)24-27-22-20(14-16(2)32)29-31(4)23(22)25(33)28-24/h8-9,15-17,26,32H,5-7,10-14H2,1-4H3,(H,27,28,33)

InChIKey

KRWOGNNCCRDBOG-UHFFFAOYSA-N

Compound name

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

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	228.0
[M+Na]+	555.235988	234.8
[M-H]-	531.239494	231.4
[M+NH4]+	550.280593	230.8
[M+K]+	571.209928	228.5
[M+H-H2O]+	515.244030	219.7
[M+HCOO]-	577.244971	235.4
[M+CH3COO]-	591.260621	244.3
[M+Na-2H]-	553.221436	223.6
[M]+	532.24622142	234.5
[M]-	532.24731858	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.254046

228.0

[M+Na]+

555.235988

234.8

[M-H]-

531.239494

231.4

[M+NH4]+

550.280593

230.8

[M+K]+

571.209928

228.5

[M+H-H2O]+

515.244030

219.7

[M+HCOO]-

577.244971

235.4

[M+CH3COO]-

591.260621

244.3

[M+Na-2H]-

553.221436

223.6

[M]+

532.24622142

234.5

[M]-

532.24731858

234.5

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

Ns00117487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe