PubChemLite - 1-(2,4-difluorobenzyloxy)-adenosine (C17H17F2N5O5)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1F)F)CON2C=NC3=C(C2=N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C17H17F2N5O5/c18-9-1-8(2-10(19)3-9)5-28-24-7-22-16-12(15(24)20)21-6-23(16)17-14(27)13(26)11(4-25)29-17/h1-3,6-7,11,13-14,17,20,25-27H,4-5H2/t11-,13-,14-,17-/m1/s1

InChIKey

QNUVHNYYQKBTRV-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[1-[(3,5-difluorophenyl)methoxy]-6-iminopurin-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]+	410.12706	190.4
[M+Na]+	432.10900	201.2
[M-H]-	408.11250	193.0
[M+NH4]+	427.15360	197.2
[M+K]+	448.08294	195.8
[M+H-H2O]+	392.11704	180.0
[M+HCOO]-	454.11798	204.0
[M+CH3COO]-	468.13363	199.0
[M+Na-2H]-	430.09445	188.7
[M]+	409.11923	191.5
[M]-	409.12033	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.12706

190.4

[M+Na]+

432.10900

201.2

[M-H]-

408.11250

193.0

[M+NH4]+

427.15360

197.2

[M+K]+

448.08294

195.8

[M+H-H2O]+

392.11704

180.0

[M+HCOO]-

454.11798

204.0

[M+CH3COO]-

468.13363

199.0

[M+Na-2H]-

430.09445

188.7

[M]+

409.11923

191.5

[M]-

409.12033

191.5

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

1-(2,4-difluorobenzyloxy)-adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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