PubChemLite - 7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-n-hydroxy-4-methoxy-pyrrolo[2,3-d]pyrimidine-5-carboxamidine (C14H19N5O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C2N=CN=C3OC)/C(=N\O)/N)CO)O)O

InChI

InChI=1S/C14H19N5O6/c1-14(22)9(21)7(4-20)25-13(14)19-3-6(10(15)18-23)8-11(19)16-5-17-12(8)24-2/h3,5,7,9,13,20-23H,4H2,1-2H3,(H2,15,18)/t7-,9-,13-,14-/m1/s1

InChIKey

CCUMLAAZWYGZIM-MVNCPAOLSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxy-4-methoxypyrrolo[2,3-d]pyrimidine-5-carboximidamide

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]+	354.14082	175.9
[M+Na]+	376.12276	184.6
[M-H]-	352.12626	178.2
[M+NH4]+	371.16736	187.7
[M+K]+	392.09670	182.9
[M+H-H2O]+	336.13080	169.3
[M+HCOO]-	398.13174	192.4
[M+CH3COO]-	412.14739	211.6
[M+Na-2H]-	374.10821	177.3
[M]+	353.13299	178.5
[M]-	353.13409	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.14082

175.9

[M+Na]+

376.12276

184.6

[M-H]-

352.12626

178.2

[M+NH4]+

371.16736

187.7

[M+K]+

392.09670

182.9

[M+H-H2O]+

336.13080

169.3

[M+HCOO]-

398.13174

192.4

[M+CH3COO]-

412.14739

211.6

[M+Na-2H]-

374.10821

177.3

[M]+

353.13299

178.5

[M]-

353.13409

178.5

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

7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-n-hydroxy-4-methoxy-pyrrolo[2,3-d]pyrimidine-5-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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