PubChemLite - Schembl2033330 (C22H30N6O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C)C3=NC4=C(C(=O)N3)N(N=C4CCCO)C

InChI

InChI=1S/C22H30N6O5S/c1-4-33-18-8-7-15(34(31,32)28-11-9-26(2)10-12-28)14-16(18)21-23-19-17(6-5-13-29)25-27(3)20(19)22(30)24-21/h7-8,14,29H,4-6,9-13H2,1-3H3,(H,23,24,30)

InChIKey

OHYLGWROIWPHIA-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(3-hydroxypropyl)-1-methyl-6H-pyrazolo[4,3-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]+	491.20711	220.2
[M+Na]+	513.18905	228.9
[M-H]-	489.19255	221.5
[M+NH4]+	508.23365	221.5
[M+K]+	529.16299	221.2
[M+H-H2O]+	473.19709	210.3
[M+HCOO]-	535.19803	224.6
[M+CH3COO]-	549.21368	233.3
[M+Na-2H]-	511.17450	218.0
[M]+	490.19928	224.6
[M]-	490.20038	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.20711

220.2

[M+Na]+

513.18905

228.9

[M-H]-

489.19255

221.5

[M+NH4]+

508.23365

221.5

[M+K]+

529.16299

221.2

[M+H-H2O]+

473.19709

210.3

[M+HCOO]-

535.19803

224.6

[M+CH3COO]-

549.21368

233.3

[M+Na-2H]-

511.17450

218.0

[M]+

490.19928

224.6

[M]-

490.20038

224.6

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

Schembl2033330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe