PubChemLite - 2'-deoxy-n-(2-methyl-1-oxopropyl)guanosine 3'-benzoate (C21H23N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)/t13-,14+,15+/m0/s1

InChIKey

LIOWMNSJEHKBBW-RRFJBIMHSA-N

Compound name

[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] benzoate

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]+	442.17211	200.2
[M+Na]+	464.15405	206.1
[M-H]-	440.15755	205.4
[M+NH4]+	459.19865	205.0
[M+K]+	480.12799	203.3
[M+H-H2O]+	424.16209	190.7
[M+HCOO]-	486.16303	213.7
[M+CH3COO]-	500.17868	227.2
[M+Na-2H]-	462.13950	197.5
[M]+	441.16428	202.8
[M]-	441.16538	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.17211

200.2

[M+Na]+

464.15405

206.1

[M-H]-

440.15755

205.4

[M+NH4]+

459.19865

205.0

[M+K]+

480.12799

203.3

[M+H-H2O]+

424.16209

190.7

[M+HCOO]-

486.16303

213.7

[M+CH3COO]-

500.17868

227.2

[M+Na-2H]-

462.13950

197.5

[M]+

441.16428

202.8

[M]-

441.16538

202.8

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

2'-deoxy-n-(2-methyl-1-oxopropyl)guanosine 3'-benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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