PubChemLite - 3med4ttp (C11H17N2O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)C)[C@H]2C=C[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H17N2O13P3/c1-7-5-13(11(15)12(2)10(7)14)9-4-3-8(24-9)6-23-28(19,20)26-29(21,22)25-27(16,17)18/h3-5,8-9H,6H2,1-2H3,(H,19,20)(H,21,22)(H2,16,17,18)/t8-,9+/m0/s1

InChIKey

XZETYTKPJDWAEJ-DTWKUNHWSA-N

Compound name

[[(2S,5R)-5-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-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]+	479.00163	189.9
[M+Na]+	500.98357	193.4
[M-H]-	476.98707	187.2
[M+NH4]+	496.02817	195.2
[M+K]+	516.95751	198.1
[M+H-H2O]+	460.99161	176.4
[M+HCOO]-	522.99255	220.1
[M+CH3COO]-	537.00820	224.9
[M+Na-2H]-	498.96902	193.6
[M]+	477.99380	197.0
[M]-	477.99490	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.00163

189.9

[M+Na]+

500.98357

193.4

[M-H]-

476.98707

187.2

[M+NH4]+

496.02817

195.2

[M+K]+

516.95751

198.1

[M+H-H2O]+

460.99161

176.4

[M+HCOO]-

522.99255

220.1

[M+CH3COO]-

537.00820

224.9

[M+Na-2H]-

498.96902

193.6

[M]+

477.99380

197.0

[M]-

477.99490

197.0

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

3med4ttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe