PubChemLite - 3056-18-6 (C16H16Cl2N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H16Cl2N4O7/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

PYXZXWLFAMZVPY-SDBHATRESA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-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]+	447.04688	191.3
[M+Na]+	469.02882	202.4
[M+NH4]+	464.07342	193.9
[M+K]+	485.00276	203.7
[M-H]-	445.03232	190.2
[M+Na-2H]-	467.01427	191.6
[M]+	446.03905	192.6
[M]-	446.04015	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.04688

191.3

[M+Na]+

469.02882

202.4

[M+NH4]+

464.07342

193.9

[M+K]+

485.00276

203.7

[M-H]-

445.03232

190.2

[M+Na-2H]-

467.01427

191.6

[M]+

446.03905

192.6

[M]-

446.04015

192.6

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

3056-18-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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