PubChemLite - Chembl2092774 (C12H15N5O6)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)/C(=N/O)/N

InChI

InChI=1S/C12H15N5O6/c13-9(16-22)4-1-17(10-6(4)11(21)15-3-14-10)12-8(20)7(19)5(2-18)23-12/h1,3,5,7-8,12,18-20,22H,2H2,(H2,13,16)(H,14,15,21)/t5-,7-,8-,12-/m1/s1

InChIKey

AOHCVNOFAKDTPE-JTFADIMSSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxy-4-oxo-3H-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]+	326.10951	169.0
[M+Na]+	348.09145	177.4
[M-H]-	324.09495	170.1
[M+NH4]+	343.13605	179.2
[M+K]+	364.06539	174.4
[M+H-H2O]+	308.09949	162.0
[M+HCOO]-	370.10043	184.8
[M+CH3COO]-	384.11608	203.9
[M+Na-2H]-	346.07690	169.2
[M]+	325.10168	168.0
[M]-	325.10278	168.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.10951

169.0

[M+Na]+

348.09145

177.4

[M-H]-

324.09495

170.1

[M+NH4]+

343.13605

179.2

[M+K]+

364.06539

174.4

[M+H-H2O]+

308.09949

162.0

[M+HCOO]-

370.10043

184.8

[M+CH3COO]-

384.11608

203.9

[M+Na-2H]-

346.07690

169.2

[M]+

325.10168

168.0

[M]-

325.10278

168.0

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

Chembl2092774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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