PubChemLite - 115365-38-3 (C15H22ClN2O9P)

Structural Information

Molecular Formula

SMILES

COP(=O)(CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)CCCl)OC

InChI

InChI=1S/C15H22ClN2O9P/c1-24-28(23,25-2)8-13(20)27-10-5-12(26-11(10)7-19)18-6-9(3-4-16)14(21)17-15(18)22/h6,10-12,19H,3-5,7-8H2,1-2H3,(H,17,21,22)/t10-,11+,12+/m0/s1

InChIKey

ADNKTJWFVBALEW-QJPTWQEYSA-N

Compound name

[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-dimethoxyphosphorylacetate

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]+	441.08241	189.4
[M+Na]+	463.06435	196.1
[M-H]-	439.06785	191.1
[M+NH4]+	458.10895	196.6
[M+K]+	479.03829	195.1
[M+H-H2O]+	423.07239	180.4
[M+HCOO]-	485.07333	205.0
[M+CH3COO]-	499.08898	220.4
[M+Na-2H]-	461.04980	187.2
[M]+	440.07458	198.3
[M]-	440.07568	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08241

189.4

[M+Na]+

463.06435

196.1

[M-H]-

439.06785

191.1

[M+NH4]+

458.10895

196.6

[M+K]+

479.03829

195.1

[M+H-H2O]+

423.07239

180.4

[M+HCOO]-

485.07333

205.0

[M+CH3COO]-

499.08898

220.4

[M+Na-2H]-

461.04980

187.2

[M]+

440.07458

198.3

[M]-

440.07568

198.3

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

115365-38-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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