PubChemLite - 143028-98-2 (C10H18N3O14P3)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H18N3O14P3/c1-23-8-7(14)5(25-9(8)13-3-2-6(11)12-10(13)15)4-24-29(19,20)27-30(21,22)26-28(16,17)18/h2-3,5,7-9,14H,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1

InChIKey

YCZSHICNESTART-ZOQUXTDFSA-N

Compound name

[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-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]+	498.00743	192.2
[M+Na]+	519.98937	196.6
[M-H]-	495.99287	189.4
[M+NH4]+	515.03397	192.4
[M+K]+	535.96331	191.3
[M+H-H2O]+	479.99741	178.9
[M+HCOO]-	541.99835	195.3
[M+CH3COO]-	556.01400	229.8
[M+Na-2H]-	517.97482	195.8
[M]+	496.99960	181.7
[M]-	497.00070	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.00743

192.2

[M+Na]+

519.98937

196.6

[M-H]-

495.99287

189.4

[M+NH4]+

515.03397

192.4

[M+K]+

535.96331

191.3

[M+H-H2O]+

479.99741

178.9

[M+HCOO]-

541.99835

195.3

[M+CH3COO]-

556.01400

229.8

[M+Na-2H]-

517.97482

195.8

[M]+

496.99960

181.7

[M]-

497.00070

181.7

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

143028-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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