PubChemLite - 115365-34-9 (C15H22ClN2O9P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)CCCl

InChI

InChI=1S/C15H22ClN2O9P/c1-2-25-13(20)8-28(23,24)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,2-5,7-8H2,1H3,(H,23,24)(H,17,21,22)/t10-,11+,12+/m0/s1

InChIKey

JOVYLMZYEZBVCB-QJPTWQEYSA-N

Compound name

[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-ethoxy-2-oxoethyl)phosphinic 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]+	441.08241	190.4
[M+Na]+	463.06435	196.6
[M-H]-	439.06785	190.7
[M+NH4]+	458.10895	196.8
[M+K]+	479.03829	194.9
[M+H-H2O]+	423.07239	181.5
[M+HCOO]-	485.07333	204.4
[M+CH3COO]-	499.08898	218.4
[M+Na-2H]-	461.04980	187.7
[M]+	440.07458	197.4
[M]-	440.07568	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08241

190.4

[M+Na]+

463.06435

196.6

[M-H]-

439.06785

190.7

[M+NH4]+

458.10895

196.8

[M+K]+

479.03829

194.9

[M+H-H2O]+

423.07239

181.5

[M+HCOO]-

485.07333

204.4

[M+CH3COO]-

499.08898

218.4

[M+Na-2H]-

461.04980

187.7

[M]+

440.07458

197.4

[M]-

440.07568

197.4

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

115365-34-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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