PubChemLite - 3-mdttp (C10H17N2O13P3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H17N2O13P3S/c1-5-3-12(10(14)11-9(5)13)8-2-7(29)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,6-8,29H,2,4H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1

InChIKey

CAPCNIFVHOVZCQ-GJMOJQLCSA-N

Compound name

[hydroxy-[[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methoxy]phosphoryl] 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]+	498.97371	187.6
[M+Na]+	520.95565	189.0
[M-H]-	496.95915	183.0
[M+NH4]+	516.00025	198.8
[M+K]+	536.92959	192.6
[M+H-H2O]+	480.96369	174.6
[M+HCOO]-	542.96463	224.2
[M+CH3COO]-	556.98028	224.1
[M+Na-2H]-	518.94110	193.4
[M]+	497.96588	192.5
[M]-	497.96698	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.97371

187.6

[M+Na]+

520.95565

189.0

[M-H]-

496.95915

183.0

[M+NH4]+

516.00025

198.8

[M+K]+

536.92959

192.6

[M+H-H2O]+

480.96369

174.6

[M+HCOO]-

542.96463

224.2

[M+CH3COO]-

556.98028

224.1

[M+Na-2H]-

518.94110

193.4

[M]+

497.96588

192.5

[M]-

497.96698

192.5

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

3-mdttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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