PubChemLite - Chembl194937 (C12H14N8O4)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N=NN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=NC#N)N

InChI

InChI=1S/C12H14N8O4/c13-3-16-9(14)4-1-20(11-6(4)10(15)17-19-18-11)12-8(23)7(22)5(2-21)24-12/h1,5,7-8,12,21-23H,2H2,(H2,14,16)(H2,15,17,18)/t5-,7-,8-,12-/m1/s1

InChIKey

MNANKRGEDNOVRU-JTFADIMSSA-N

Compound name

4-amino-N'-cyano-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]triazine-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]+	335.12108	172.2
[M+Na]+	357.10302	181.1
[M-H]-	333.10652	171.6
[M+NH4]+	352.14762	179.5
[M+K]+	373.07696	178.3
[M+H-H2O]+	317.11106	156.2
[M+HCOO]-	379.11200	185.5
[M+CH3COO]-	393.12765	221.8
[M+Na-2H]-	355.08847	171.9
[M]+	334.11325	165.5
[M]-	334.11435	165.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.12108

172.2

[M+Na]+

357.10302

181.1

[M-H]-

333.10652

171.6

[M+NH4]+

352.14762

179.5

[M+K]+

373.07696

178.3

[M+H-H2O]+

317.11106

156.2

[M+HCOO]-

379.11200

185.5

[M+CH3COO]-

393.12765

221.8

[M+Na-2H]-

355.08847

171.9

[M]+

334.11325

165.5

[M]-

334.11435

165.5

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

Chembl194937

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe