PubChemLite - 2-(((3ar,4s,6r,6as)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol (C17H27ClN4O4S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NC(=C(C(=N1)Cl)N)N[C@@H]2C[C@@H]([C@@H]3[C@H]2OC(O3)(C)C)OCCO

InChI

InChI=1S/C17H27ClN4O4S/c1-4-7-27-16-21-14(18)11(19)15(22-16)20-9-8-10(24-6-5-23)13-12(9)25-17(2,3)26-13/h9-10,12-13,23H,4-8,19H2,1-3H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1

InChIKey

LODREYVWDWCAOB-RSLMWUCJSA-N

Compound name

2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

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]+	419.15145	195.8
[M+Na]+	441.13339	203.6
[M-H]-	417.13689	200.6
[M+NH4]+	436.17799	208.2
[M+K]+	457.10733	200.5
[M+H-H2O]+	401.14143	190.8
[M+HCOO]-	463.14237	203.0
[M+CH3COO]-	477.15802	224.9
[M+Na-2H]-	439.11884	193.7
[M]+	418.14362	203.0
[M]-	418.14472	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.15145

195.8

[M+Na]+

441.13339

203.6

[M-H]-

417.13689

200.6

[M+NH4]+

436.17799

208.2

[M+K]+

457.10733

200.5

[M+H-H2O]+

401.14143

190.8

[M+HCOO]-

463.14237

203.0

[M+CH3COO]-

477.15802

224.9

[M+Na-2H]-

439.11884

193.7

[M]+

418.14362

203.0

[M]-

418.14472

203.0

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

2-(((3ar,4s,6r,6as)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe