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	174.9
[M+Na]+	343.11252	185.8
[M-H]-	319.11602	175.0
[M+NH4]+	338.15712	185.3
[M+K]+	359.08646	181.6
[M+H-H2O]+	303.12056	167.0
[M+HCOO]-	365.12150	186.8
[M+CH3COO]-	379.13715	184.3
[M+Na-2H]-	341.09797	175.4
[M]+	320.12275	176.8
[M]-	320.12385	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.13058

174.9

[M+Na]+

343.11252

185.8

[M-H]-

319.11602

175.0

[M+NH4]+

338.15712

185.3

[M+K]+

359.08646

181.6

[M+H-H2O]+

303.12056

167.0

[M+HCOO]-

365.12150

186.8

[M+CH3COO]-

379.13715

184.3

[M+Na-2H]-

341.09797

175.4

[M]+

320.12275

176.8

[M]-

320.12385

176.8

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