PubChemLite - 7-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-n-hydroxy-4-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamidine (C14H20N6O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)NC)/C(=N\O)/N)CO)O)O

InChI

InChI=1S/C14H20N6O5/c1-14(23)9(22)7(4-21)25-13(14)20-3-6(10(15)19-24)8-11(16-2)17-5-18-12(8)20/h3,5,7,9,13,21-24H,4H2,1-2H3,(H2,15,19)(H,16,17,18)/t7-,9-,13-,14-/m1/s1

InChIKey

SXHOBPSTKPFCPJ-MVNCPAOLSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxy-4-(methylamino)pyrrolo[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]+	353.15678	176.5
[M+Na]+	375.13872	184.6
[M-H]-	351.14222	178.9
[M+NH4]+	370.18332	188.1
[M+K]+	391.11266	182.3
[M+H-H2O]+	335.14676	169.6
[M+HCOO]-	397.14770	193.9
[M+CH3COO]-	411.16335	214.9
[M+Na-2H]-	373.12417	178.5
[M]+	352.14895	177.1
[M]-	352.15005	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.15678

176.5

[M+Na]+

375.13872

184.6

[M-H]-

351.14222

178.9

[M+NH4]+

370.18332

188.1

[M+K]+

391.11266

182.3

[M+H-H2O]+

335.14676

169.6

[M+HCOO]-

397.14770

193.9

[M+CH3COO]-

411.16335

214.9

[M+Na-2H]-

373.12417

178.5

[M]+

352.14895

177.1

[M]-

352.15005

177.1

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-(methylamino)pyrrolo[2,3-d]pyrimidine-5-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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