PubChemLite - Nsc116284 (C12H14N4O6)

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(=O)N

InChI

InChI=1S/C12H14N4O6/c13-9(20)4-1-16(10-6(4)11(21)15-3-14-10)12-8(19)7(18)5(2-17)22-12/h1,3,5,7-8,12,17-19H,2H2,(H2,13,20)(H,14,15,21)/t5-,7-,8-,12-/m1/s1

InChIKey

LOSRKKCSRWGBII-JTFADIMSSA-N

Compound name

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

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]+	311.09862	166.2
[M+Na]+	333.08056	175.5
[M-H]-	309.08406	167.1
[M+NH4]+	328.12516	177.2
[M+K]+	349.05450	172.3
[M+H-H2O]+	293.08860	159.6
[M+HCOO]-	355.08954	180.9
[M+CH3COO]-	369.10519	198.7
[M+Na-2H]-	331.06601	165.4
[M]+	310.09079	165.9
[M]-	310.09189	165.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.09862

166.2

[M+Na]+

333.08056

175.5

[M-H]-

309.08406

167.1

[M+NH4]+

328.12516

177.2

[M+K]+

349.05450

172.3

[M+H-H2O]+

293.08860

159.6

[M+HCOO]-

355.08954

180.9

[M+CH3COO]-

369.10519

198.7

[M+Na-2H]-

331.06601

165.4

[M]+

310.09079

165.9

[M]-

310.09189

165.9

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

Nsc116284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe