PubChemLite - 117626-81-0 (C13H19N2O9P)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O

InChI

InChI=1S/C13H19N2O9P/c1-2-7-4-15(13(20)14-12(7)19)10-3-8(16)9(24-10)5-23-25(21,22)6-11(17)18/h4,8-10,16H,2-3,5-6H2,1H3,(H,17,18)(H,21,22)(H,14,19,20)/t8-,9+,10+/m0/s1

InChIKey

CGUBLWRILYMSQQ-IVZWLZJFSA-N

Compound name

2-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-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]+	379.09010	179.3
[M+Na]+	401.07204	184.9
[M-H]-	377.07554	178.1
[M+NH4]+	396.11664	186.3
[M+K]+	417.04598	184.3
[M+H-H2O]+	361.08008	170.0
[M+HCOO]-	423.08102	196.7
[M+CH3COO]-	437.09667	207.7
[M+Na-2H]-	399.05749	176.9
[M]+	378.08227	181.6
[M]-	378.08337	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.09010

179.3

[M+Na]+

401.07204

184.9

[M-H]-

377.07554

178.1

[M+NH4]+

396.11664

186.3

[M+K]+

417.04598

184.3

[M+H-H2O]+

361.08008

170.0

[M+HCOO]-

423.08102

196.7

[M+CH3COO]-

437.09667

207.7

[M+Na-2H]-

399.05749

176.9

[M]+

378.08227

181.6

[M]-

378.08337

181.6

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

117626-81-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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