PubChemLite - (2r,3r,4r,5r)-4-acetyloxy-2-(acetyloxymethyl)-5-[2-(3,3-dimethyl-3-silabut-1-ynyl)-6-chloropurin-9-yl]oxolan-3-yl acetate (C21H25ClN4O7Si)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)C#C[Si](C)(C)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C21H25ClN4O7Si/c1-11(27)30-9-14-17(31-12(2)28)18(32-13(3)29)21(33-14)26-10-23-16-19(22)24-15(25-20(16)26)7-8-34(4,5)6/h10,14,17-18,21H,9H2,1-6H3/t14-,17-,18-,21-/m1/s1

InChIKey

JYIUMYSLLQJLEA-HAXDFEGKSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]oxolan-2-yl]methyl acetate

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]+	509.12538	209.2
[M+Na]+	531.10732	218.6
[M-H]-	507.11082	209.9
[M+NH4]+	526.15192	213.8
[M+K]+	547.08126	215.2
[M+H-H2O]+	491.11536	194.4
[M+HCOO]-	553.11630	212.1
[M+CH3COO]-	567.13195	238.4
[M+Na-2H]-	529.09277	203.7
[M]+	508.11755	213.6
[M]-	508.11865	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.12538

209.2

[M+Na]+

531.10732

218.6

[M-H]-

507.11082

209.9

[M+NH4]+

526.15192

213.8

[M+K]+

547.08126

215.2

[M+H-H2O]+

491.11536

194.4

[M+HCOO]-

553.11630

212.1

[M+CH3COO]-

567.13195

238.4

[M+Na-2H]-

529.09277

203.7

[M]+

508.11755

213.6

[M]-

508.11865

213.6

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

(2r,3r,4r,5r)-4-acetyloxy-2-(acetyloxymethyl)-5-[2-(3,3-dimethyl-3-silabut-1-ynyl)-6-chloropurin-9-yl]oxolan-3-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe