PubChemLite - Triciribine phosphate (C13H17N6O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1

InChIKey

URLYINUFLXOMHP-HTVVRFAVSA-N

Compound name

[(2R,3S,4R,5R)-5-(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)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	401.09691	188.0
[M+Na]+	423.07885	195.4
[M+NH4]+	418.12345	189.2
[M+K]+	439.05279	200.5
[M-H]-	399.08235	185.4
[M+Na-2H]-	421.06430	185.1
[M]+	400.08908	187.5
[M]-	400.09018	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.09691

188.0

[M+Na]+

423.07885

195.4

[M+NH4]+

418.12345

189.2

[M+K]+

439.05279

200.5

[M-H]-

399.08235

185.4

[M+Na-2H]-

421.06430

185.1

[M]+

400.08908

187.5

[M]-

400.09018

187.5

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

Triciribine phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe