PubChemLite - Azd-5069 (C18H22F2N4O5S2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H](CO)O)OC1=NC(=NC(=C1)NS(=O)(=O)N2CCC2)SCC3=C(C(=CC=C3)F)F

InChI

InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)/t11-,14+/m1/s1

InChIKey

QZECRCLSIGFCIO-RISCZKNCSA-N

Compound name

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide

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]+	477.10726	200.4
[M+Na]+	499.08920	201.5
[M-H]-	475.09270	198.4
[M+NH4]+	494.13380	195.7
[M+K]+	515.06314	198.7
[M+H-H2O]+	459.09724	181.9
[M+HCOO]-	521.09818	200.3
[M+CH3COO]-	535.11383	231.3
[M+Na-2H]-	497.07465	197.6
[M]+	476.09943	208.7
[M]-	476.10053	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10726

200.4

[M+Na]+

499.08920

201.5

[M-H]-

475.09270

198.4

[M+NH4]+

494.13380

195.7

[M+K]+

515.06314

198.7

[M+H-H2O]+

459.09724

181.9

[M+HCOO]-

521.09818

200.3

[M+CH3COO]-

535.11383

231.3

[M+Na-2H]-

497.07465

197.6

[M]+

476.09943

208.7

[M]-

476.10053

208.7

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

Azd-5069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe