PubChemLite - Chebi:166821 (C9H14N3O13P3)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H](C=C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C9H14N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,6,8,13H,4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t6-,8-/m1/s1

InChIKey

DGUQXKKDZHTKIE-HTRCEHHLSA-N

Compound name

[[(2R,3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-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]+	465.98122	186.4
[M+Na]+	487.96316	191.4
[M-H]-	463.96666	183.7
[M+NH4]+	483.00776	180.5
[M+K]+	503.93710	186.1
[M+H-H2O]+	447.97120	172.3
[M+HCOO]-	509.97214	189.9
[M+CH3COO]-	523.98779	222.4
[M+Na-2H]-	485.94861	189.3
[M]+	464.97339	177.7
[M]-	464.97449	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.98122

186.4

[M+Na]+

487.96316

191.4

[M-H]-

463.96666

183.7

[M+NH4]+

483.00776

180.5

[M+K]+

503.93710

186.1

[M+H-H2O]+

447.97120

172.3

[M+HCOO]-

509.97214

189.9

[M+CH3COO]-

523.98779

222.4

[M+Na-2H]-

485.94861

189.3

[M]+

464.97339

177.7

[M]-

464.97449

177.7

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

Chebi:166821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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