Chebi:145541 (C10H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N

InChI

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(4(26-10)1-25-29(17,18)19)27-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

InChIKey

OCAVMIYYCZYQAY-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] phosphono hydrogen 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]+	508.003036	196.5
[M+Na]+	529.984978	201.4
[M-H]-	505.988484	191.0
[M+NH4]+	525.029583	196.0
[M+K]+	545.958918	198.1
[M+H-H2O]+	489.993020	181.9
[M+HCOO]-	551.993961	198.8
[M+CH3COO]-	566.009611	229.8
[M+Na-2H]-	527.970426	188.8
[M]+	506.99521142	186.3
[M]-	506.99630858	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.003036

196.5

[M+Na]+

529.984978

201.4

[M-H]-

505.988484

191.0

[M+NH4]+

525.029583

196.0

[M+K]+

545.958918

198.1

[M+H-H2O]+

489.993020

181.9

[M+HCOO]-

551.993961

198.8

[M+CH3COO]-

566.009611

229.8

[M+Na-2H]-

527.970426

188.8

[M]+

506.99521142

186.3

[M]-

506.99630858

186.3

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

Chebi:145541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe