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	190.6
[M+Na]+	423.07885	198.1
[M-H]-	399.08235	188.3
[M+NH4]+	418.12345	196.6
[M+K]+	439.05279	196.9
[M+H-H2O]+	383.08689	181.1
[M+HCOO]-	445.08783	204.1
[M+CH3COO]-	459.10348	218.3
[M+Na-2H]-	421.06430	189.3
[M]+	400.08908	193.2
[M]-	400.09018	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.09691

190.6

[M+Na]+

423.07885

198.1

[M-H]-

399.08235

188.3

[M+NH4]+

418.12345

196.6

[M+K]+

439.05279

196.9

[M+H-H2O]+

383.08689

181.1

[M+HCOO]-

445.08783

204.1

[M+CH3COO]-

459.10348

218.3

[M+Na-2H]-

421.06430

189.3

[M]+

400.08908

193.2

[M]-

400.09018

193.2

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