PubChemLite - Bcv-tp (C9H16N5O12P3)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1CC[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C9H16N5O12P3/c10-9-12-7-6(8(16)13-9)11-4-14(7)2-1-5(15)3-24-28(20,21)26-29(22,23)25-27(17,18)19/h4-5,15H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1

InChIKey

CWMYQLUEXUJQIR-RXMQYKEDSA-N

Compound name

[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] 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]+	480.00810	189.0
[M+Na]+	501.99004	194.1
[M-H]-	477.99354	182.9
[M+NH4]+	497.03464	188.3
[M+K]+	517.96398	185.5
[M+H-H2O]+	461.99808	172.3
[M+HCOO]-	523.99902	191.3
[M+CH3COO]-	538.01467	223.6
[M+Na-2H]-	499.97549	183.9
[M]+	479.00027	181.4
[M]-	479.00137	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.00810

189.0

[M+Na]+

501.99004

194.1

[M-H]-

477.99354

182.9

[M+NH4]+

497.03464

188.3

[M+K]+

517.96398

185.5

[M+H-H2O]+

461.99808

172.3

[M+HCOO]-

523.99902

191.3

[M+CH3COO]-

538.01467

223.6

[M+Na-2H]-

499.97549

183.9

[M]+

479.00027

181.4

[M]-

479.00137

181.4

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

Bcv-tp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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