PubChemLite - Triciribine (C13H16N6O4)

Structural Information

Molecular Formula

SMILES

CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N

InChI

InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1

InChIKey

HOGVTUZUJGHKPL-HTVVRFAVSA-N

Compound name

(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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]+	321.13058	173.5
[M+Na]+	343.11252	184.4
[M+NH4]+	338.15712	177.8
[M+K]+	359.08646	185.9
[M-H]-	319.11602	173.8
[M+Na-2H]-	341.09797	173.2
[M]+	320.12275	174.7
[M]-	320.12385	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.13058

173.5

[M+Na]+

343.11252

184.4

[M+NH4]+

338.15712

177.8

[M+K]+

359.08646

185.9

[M-H]-

319.11602

173.8

[M+Na-2H]-

341.09797

173.2

[M]+

320.12275

174.7

[M]-

320.12385

174.7

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

Triciribine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe