PubChemLite - 1-(3-fluorobenzyloxy)adenosine (C17H20FN5O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NCN(C3=N)OCC4=CC(=CC=C4)F)CO)O

InChI

InChI=1S/C17H20FN5O4/c18-11-3-1-2-10(4-11)7-26-23-9-21-17-15(16(23)19)20-8-22(17)14-5-12(25)13(6-24)27-14/h1-4,8,12-14,19,21,24-25H,5-7,9H2/t12-,13+,14+/m0/s1

InChIKey

GCFJARCMFHBRTE-BFHYXJOUSA-N

Compound name

(2R,3S,5R)-5-[1-[(3-fluorophenyl)methoxy]-6-imino-2,3-dihydropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

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]+	378.15721	186.0
[M+Na]+	400.13915	192.6
[M-H]-	376.14265	187.8
[M+NH4]+	395.18375	193.4
[M+K]+	416.11309	187.3
[M+H-H2O]+	360.14719	176.0
[M+HCOO]-	422.14813	196.4
[M+CH3COO]-	436.16378	193.3
[M+Na-2H]-	398.12460	183.3
[M]+	377.14938	181.6
[M]-	377.15048	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.15721

186.0

[M+Na]+

400.13915

192.6

[M-H]-

376.14265

187.8

[M+NH4]+

395.18375

193.4

[M+K]+

416.11309

187.3

[M+H-H2O]+

360.14719

176.0

[M+HCOO]-

422.14813

196.4

[M+CH3COO]-

436.16378

193.3

[M+Na-2H]-

398.12460

183.3

[M]+

377.14938

181.6

[M]-

377.15048

181.6

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

1-(3-fluorobenzyloxy)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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