PubChemLite - Ziresovir (C22H25N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N=C(N=C2NCC3(COC3)N)N4CCS(=O)(=O)C5=CC=CC=C5C4

InChI

InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)

InChIKey

GAAICKUTDBZCMT-UHFFFAOYSA-N

Compound name

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-amine

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]+	440.17510	207.8
[M+Na]+	462.15704	213.2
[M-H]-	438.16054	214.8
[M+NH4]+	457.20164	210.3
[M+K]+	478.13098	214.7
[M+H-H2O]+	422.16508	191.2
[M+HCOO]-	484.16602	216.2
[M+CH3COO]-	498.18167	213.7
[M+Na-2H]-	460.14249	211.3
[M]+	439.16727	213.4
[M]-	439.16837	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17510

207.8

[M+Na]+

462.15704

213.2

[M-H]-

438.16054

214.8

[M+NH4]+

457.20164

210.3

[M+K]+

478.13098

214.7

[M+H-H2O]+

422.16508

191.2

[M+HCOO]-

484.16602

216.2

[M+CH3COO]-

498.18167

213.7

[M+Na-2H]-

460.14249

211.3

[M]+

439.16727

213.4

[M]-

439.16837

213.4

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

Ziresovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe