PubChemLite - Schembl9670813 (C17H20FN5O5)

Structural Information

Molecular Formula

SMILES

C1NC2=C(C(=N)N1OCC3=CC=C(C=C3)F)N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C17H20FN5O5/c18-10-3-1-9(2-4-10)6-27-23-8-21-16-12(15(23)19)20-7-22(16)17-14(26)13(25)11(5-24)28-17/h1-4,7,11,13-14,17,19,21,24-26H,5-6,8H2/t11-,13-,14-,17-/m1/s1

InChIKey

DWBWYVXSLBZUET-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[1-[(4-fluorophenyl)methoxy]-6-imino-2,3-dihydropurin-9-yl]-5-(hydroxymethyl)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]+	394.15212	189.4
[M+Na]+	416.13406	196.0
[M-H]-	392.13756	190.3
[M+NH4]+	411.17866	195.6
[M+K]+	432.10800	190.9
[M+H-H2O]+	376.14210	180.0
[M+HCOO]-	438.14304	198.4
[M+CH3COO]-	452.15869	196.1
[M+Na-2H]-	414.11951	185.9
[M]+	393.14429	185.2
[M]-	393.14539	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.15212

189.4

[M+Na]+

416.13406

196.0

[M-H]-

392.13756

190.3

[M+NH4]+

411.17866

195.6

[M+K]+

432.10800

190.9

[M+H-H2O]+

376.14210

180.0

[M+HCOO]-

438.14304

198.4

[M+CH3COO]-

452.15869

196.1

[M+Na-2H]-

414.11951

185.9

[M]+

393.14429

185.2

[M]-

393.14539

185.2

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

Schembl9670813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe