PubChemLite - Schembl6721616 (C9H15ClN3O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]1O)N2C=C(C(=NC2=O)N)Cl)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H15ClN3O13P3/c10-5-2-13(9(15)12-7(5)11)8-6(14)1-4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6,8,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t4-,6+,8+/m0/s1

InChIKey

CLVRTGNKCNJNPX-CVTKMRTPSA-N

Compound name

[[(2S,4R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-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]+	501.95790	178.1
[M+Na]+	523.93984	183.1
[M-H]-	499.94334	175.4
[M+NH4]+	518.98444	178.6
[M+K]+	539.91378	177.8
[M+H-H2O]+	483.94788	165.2
[M+HCOO]-	545.94882	181.9
[M+CH3COO]-	559.96447	227.7
[M+Na-2H]-	521.92529	183.2
[M]+	500.95007	168.5
[M]-	500.95117	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.95790

178.1

[M+Na]+

523.93984

183.1

[M-H]-

499.94334

175.4

[M+NH4]+

518.98444

178.6

[M+K]+

539.91378

177.8

[M+H-H2O]+

483.94788

165.2

[M+HCOO]-

545.94882

181.9

[M+CH3COO]-

559.96447

227.7

[M+Na-2H]-

521.92529

183.2

[M]+

500.95007

168.5

[M]-

500.95117

168.5

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

Schembl6721616

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe