PubChemLite - Chembl3143101 (C12H14FN5O4)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N)C(=O)N

InChI

InChI=1S/C12H14FN5O4/c13-7-8(20)5(2-19)22-12(7)18-1-4(10(15)21)6-9(14)16-3-17-11(6)18/h1,3,5,7-8,12,19-20H,2H2,(H2,15,21)(H2,14,16,17)/t5-,7+,8-,12-/m1/s1

InChIKey

DPZDEWLSXRKQCU-ADVRJHOBSA-N

Compound name

4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

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]+	312.11028	167.1
[M+Na]+	334.09222	176.8
[M-H]-	310.09572	168.9
[M+NH4]+	329.13682	179.1
[M+K]+	350.06616	173.5
[M+H-H2O]+	294.10026	158.9
[M+HCOO]-	356.10120	183.8
[M+CH3COO]-	370.11685	206.1
[M+Na-2H]-	332.07767	166.0
[M]+	311.10245	165.7
[M]-	311.10355	165.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.11028

167.1

[M+Na]+

334.09222

176.8

[M-H]-

310.09572

168.9

[M+NH4]+

329.13682

179.1

[M+K]+

350.06616

173.5

[M+H-H2O]+

294.10026

158.9

[M+HCOO]-

356.10120

183.8

[M+CH3COO]-

370.11685

206.1

[M+Na-2H]-

332.07767

166.0

[M]+

311.10245

165.7

[M]-

311.10355

165.7

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

Chembl3143101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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