PubChemLite - Schembl11684674 (C11H15N2O10P)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O

InChI

InChI=1S/C11H15N2O10P/c14-6-1-2-13(11(19)12-6)10-9(18)8(17)5(23-10)3-22-24(20,21)4-7(15)16/h1-2,5,8-10,17-18H,3-4H2,(H,15,16)(H,20,21)(H,12,14,19)/t5-,8-,9-,10-/m1/s1

InChIKey

NOVAIUBPAONQMW-UUOKUNOPSA-N

Compound name

2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid

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]+	367.05370	172.6
[M+Na]+	389.03564	178.2
[M-H]-	365.03914	170.4
[M+NH4]+	384.08024	179.1
[M+K]+	405.00958	178.0
[M+H-H2O]+	349.04368	163.5
[M+HCOO]-	411.04462	189.2
[M+CH3COO]-	425.06027	202.5
[M+Na-2H]-	387.02109	171.0
[M]+	366.04587	173.8
[M]-	366.04697	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.05370

172.6

[M+Na]+

389.03564

178.2

[M-H]-

365.03914

170.4

[M+NH4]+

384.08024

179.1

[M+K]+

405.00958

178.0

[M+H-H2O]+

349.04368

163.5

[M+HCOO]-

411.04462

189.2

[M+CH3COO]-

425.06027

202.5

[M+Na-2H]-

387.02109

171.0

[M]+

366.04587

173.8

[M]-

366.04697

173.8

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

Schembl11684674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe