PubChemLite - 117627-05-1 (C13H15N2O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H15N2O9P/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/h1,4,8-10,16H,3,5-6H2,(H,17,18)(H,21,22)(H,14,19,20)/t8-,9+,10+/m0/s1

InChIKey

MSVGSFUOENBVNN-IVZWLZJFSA-N

Compound name

2-[[(2R,3S,5R)-5-(5-ethynyl-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]+	375.05878	172.8
[M+Na]+	397.04072	180.4
[M-H]-	373.04422	169.6
[M+NH4]+	392.08532	178.5
[M+K]+	413.01466	178.8
[M+H-H2O]+	357.04876	157.5
[M+HCOO]-	419.04970	184.8
[M+CH3COO]-	433.06535	211.6
[M+Na-2H]-	395.02617	169.9
[M]+	374.05095	168.5
[M]-	374.05205	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.05878

172.8

[M+Na]+

397.04072

180.4

[M-H]-

373.04422

169.6

[M+NH4]+

392.08532

178.5

[M+K]+

413.01466

178.8

[M+H-H2O]+

357.04876

157.5

[M+HCOO]-

419.04970

184.8

[M+CH3COO]-

433.06535

211.6

[M+Na-2H]-

395.02617

169.9

[M]+

374.05095

168.5

[M]-

374.05205

168.5

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

117627-05-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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