PubChemLite - Chembl372494 (C12H16N6O5)

Structural Information

Molecular Formula

SMILES

COC(=N)C1=CN(C2=NN=NC(=C12)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C12H16N6O5/c1-22-10(14)4-2-18(11-6(4)9(13)15-17-16-11)12-8(21)7(20)5(3-19)23-12/h2,5,7-8,12,14,19-21H,3H2,1H3,(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

InChIKey

GKRCARCIEKOGIY-JTFADIMSSA-N

Compound name

methyl 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]triazine-5-carboximidate

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]+	325.12551	171.9
[M+Na]+	347.10745	180.8
[M-H]-	323.11095	173.1
[M+NH4]+	342.15205	181.6
[M+K]+	363.08139	178.2
[M+H-H2O]+	307.11549	164.1
[M+HCOO]-	369.11643	187.6
[M+CH3COO]-	383.13208	206.8
[M+Na-2H]-	345.09290	172.0
[M]+	324.11768	172.5
[M]-	324.11878	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.12551

171.9

[M+Na]+

347.10745

180.8

[M-H]-

323.11095

173.1

[M+NH4]+

342.15205

181.6

[M+K]+

363.08139

178.2

[M+H-H2O]+

307.11549

164.1

[M+HCOO]-

369.11643

187.6

[M+CH3COO]-

383.13208

206.8

[M+Na-2H]-

345.09290

172.0

[M]+

324.11768

172.5

[M]-

324.11878

172.5

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

Chembl372494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe