PubChemLite - Tdp(3-) (C10H16N2O12P2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

InChIKey

CYDYNVMCEGXBEM-JXOAFFINSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 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]+	419.02513	182.1
[M+Na]+	441.00707	185.1
[M+NH4]+	436.05167	179.3
[M+K]+	456.98101	192.7
[M-H]-	417.01057	175.1
[M+Na-2H]-	438.99252	177.4
[M]+	418.01730	179.2
[M]-	418.01840	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.02513

182.1

[M+Na]+

441.00707

185.1

[M+NH4]+

436.05167

179.3

[M+K]+

456.98101

192.7

[M-H]-

417.01057

175.1

[M+Na-2H]-

438.99252

177.4

[M]+

418.01730

179.2

[M]-

418.01840

179.2

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

Tdp(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe