PubChemLite - 7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-hydroxy-7-(2-c-methyl-b-d-ribofuranosyl)- (C13H14N4O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C2N=CNC3=O)C#N)CO)O)O

InChI

InChI=1S/C13H14N4O5/c1-13(21)9(19)7(4-18)22-12(13)17-3-6(2-14)8-10(17)15-5-16-11(8)20/h3,5,7,9,12,18-19,21H,4H2,1H3,(H,15,16,20)/t7-,9-,12-,13-/m1/s1

InChIKey

IOKLFRVZNIKSDT-NHULRPGXSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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]+	307.10368	164.7
[M+Na]+	329.08562	177.4
[M-H]-	305.08912	164.3
[M+NH4]+	324.13022	176.9
[M+K]+	345.05956	171.8
[M+H-H2O]+	289.09366	151.6
[M+HCOO]-	351.09460	176.3
[M+CH3COO]-	365.11025	173.9
[M+Na-2H]-	327.07107	165.8
[M]+	306.09585	160.9
[M]-	306.09695	160.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.10368

164.7

[M+Na]+

329.08562

177.4

[M-H]-

305.08912

164.3

[M+NH4]+

324.13022

176.9

[M+K]+

345.05956

171.8

[M+H-H2O]+

289.09366

151.6

[M+HCOO]-

351.09460

176.3

[M+CH3COO]-

365.11025

173.9

[M+Na-2H]-

327.07107

165.8

[M]+

306.09585

160.9

[M]-

306.09695

160.9

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

7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-hydroxy-7-(2-c-methyl-b-d-ribofuranosyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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