PubChemLite - Uk-371800 (C23H33N7O5S)

Structural Information

Molecular Formula

SMILES

CCC1=C2C(=NN1C)C(=O)NC(=N2)C3=C(N=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)O[C@H](C)COC

InChI

InChI=1S/C23H33N7O5S/c1-6-18-19-20(27-28(18)4)22(31)26-21(25-19)17-12-16(13-24-23(17)35-15(3)14-34-5)36(32,33)30-10-8-29(7-2)9-11-30/h12-13,15H,6-11,14H2,1-5H3,(H,25,26,31)/t15-/m1/s1

InChIKey

WKISNFXGTYNPOO-OAHLLOKOSA-N

Compound name

3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-[(2R)-1-methoxypropan-2-yl]oxypyridin-3-yl]-2-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]+	520.23368	223.5
[M+Na]+	542.21562	235.3
[M+NH4]+	537.26022	224.7
[M+K]+	558.18956	231.6
[M-H]-	518.21912	222.9
[M+Na-2H]-	540.20107	226.1
[M]+	519.22585	225.1
[M]-	519.22695	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.23368

223.5

[M+Na]+

542.21562

235.3

[M+NH4]+

537.26022

224.7

[M+K]+

558.18956

231.6

[M-H]-

518.21912

222.9

[M+Na-2H]-

540.20107

226.1

[M]+

519.22585

225.1

[M]-

519.22695

225.1

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

Uk-371800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe