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

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/C(=N/O)/N

InChI

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

InChIKey

PKMXRPFGWDBQRS-AKAIJSEGSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dimethylamino)-N'-hydroxypyrrolo[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]+	353.156776	178.9
[M+Na]+	375.138718	186.0
[M-H]-	351.142224	182.4
[M+NH4]+	370.183323	189.0
[M+K]+	391.112658	184.8
[M+H-H2O]+	335.146760	171.0
[M+HCOO]-	397.147701	196.7
[M+CH3COO]-	411.163351	218.2
[M+Na-2H]-	373.124166	178.5
[M]+	352.14895142	180.1
[M]-	352.15004858	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.156776

178.9

[M+Na]+

375.138718

186.0

[M-H]-

351.142224

182.4

[M+NH4]+

370.183323

189.0

[M+K]+

391.112658

184.8

[M+H-H2O]+

335.146760

171.0

[M+HCOO]-

397.147701

196.7

[M+CH3COO]-

411.163351

218.2

[M+Na-2H]-

373.124166

178.5

[M]+

352.14895142

180.1

[M]-

352.15004858

180.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe