PubChemLite - N-(3-iodobenzyl)-5'-o-methyladenosine (C18H20IN5O4)

Structural Information

Molecular Formula

SMILES

COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O

InChI

InChI=1S/C18H20IN5O4/c1-27-7-12-14(25)15(26)18(28-12)24-9-23-13-16(21-8-22-17(13)24)20-6-10-3-2-4-11(19)5-10/h2-5,8-9,12,14-15,18,25-26H,6-7H2,1H3,(H,20,21,22)/t12-,14-,15-,18-/m1/s1

InChIKey

QFZYZNWVNVQKTI-SCFUHWHPSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

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]+	498.06328	194.0
[M+Na]+	520.04522	195.6
[M-H]-	496.04872	192.0
[M+NH4]+	515.08982	197.5
[M+K]+	536.01916	197.1
[M+H-H2O]+	480.05326	180.8
[M+HCOO]-	542.05420	205.5
[M+CH3COO]-	556.06985	198.8
[M+Na-2H]-	518.03067	183.3
[M]+	497.05545	194.4
[M]-	497.05655	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.06328

194.0

[M+Na]+

520.04522

195.6

[M-H]-

496.04872

192.0

[M+NH4]+

515.08982

197.5

[M+K]+

536.01916

197.1

[M+H-H2O]+

480.05326

180.8

[M+HCOO]-

542.05420

205.5

[M+CH3COO]-

556.06985

198.8

[M+Na-2H]-

518.03067

183.3

[M]+

497.05545

194.4

[M]-

497.05655

194.4

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

N-(3-iodobenzyl)-5'-o-methyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe