PubChemLite - 5987-76-8 (C16H16ClIN4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H16ClIN4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1

InChIKey

BYOJIJDSBSWKKE-SDBHATRESA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloro-2-iodopurin-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]+	538.98248	192.1
[M+Na]+	560.96442	195.2
[M-H]-	536.96792	190.1
[M+NH4]+	556.00902	196.7
[M+K]+	576.93836	199.8
[M+H-H2O]+	520.97246	181.2
[M+HCOO]-	582.97340	199.2
[M+CH3COO]-	596.98905	229.8
[M+Na-2H]-	558.94987	178.5
[M]+	537.97465	200.4
[M]-	537.97575	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.98248

192.1

[M+Na]+

560.96442

195.2

[M-H]-

536.96792

190.1

[M+NH4]+

556.00902

196.7

[M+K]+

576.93836

199.8

[M+H-H2O]+

520.97246

181.2

[M+HCOO]-

582.97340

199.2

[M+CH3COO]-

596.98905

229.8

[M+Na-2H]-

558.94987

178.5

[M]+

537.97465

200.4

[M]-

537.97575

200.4

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

5987-76-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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