PubChemLite - (2r,3r,4r,5r)-2-(acetoxymethyl)-5-(6-((3-hydroxyphenyl)amino)-9h-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate (C22H23N5O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NC4=CC(=CC=C4)O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C22H23N5O8/c1-11(28)32-8-16-18(33-12(2)29)19(34-13(3)30)22(35-16)27-10-25-17-20(23-9-24-21(17)27)26-14-5-4-6-15(31)7-14/h4-7,9-10,16,18-19,22,31H,8H2,1-3H3,(H,23,24,26)/t16-,18-,19-,22-/m1/s1

InChIKey

IUDLPZTURGVXEA-WGQQHEPDSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)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]+	486.16194	209.8
[M+Na]+	508.14388	218.9
[M+NH4]+	503.18848	210.8
[M+K]+	524.11782	221.8
[M-H]-	484.14738	210.9
[M+Na-2H]-	506.12933	211.3
[M]+	485.15411	210.7
[M]-	485.15521	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.16194

209.8

[M+Na]+

508.14388

218.9

[M+NH4]+

503.18848

210.8

[M+K]+

524.11782

221.8

[M-H]-

484.14738

210.9

[M+Na-2H]-

506.12933

211.3

[M]+

485.15411

210.7

[M]-

485.15521

210.7

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)-2-(acetoxymethyl)-5-(6-((3-hydroxyphenyl)amino)-9h-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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