PubChemLite - 2,4(1h,3h)-pyrimidinedione, 1-[2,3-dideoxy-5-o-[(ethoxycarbonyl)hydroxyphosphinyl]-3-fluoro-.beta.-d-erythro-pentofuranosyl]-5-methyl- (C13H18FN2O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)F

InChI

InChI=1S/C13H18FN2O8P/c1-3-22-13(19)25(20,21)23-6-9-8(14)4-10(24-9)16-5-7(2)11(17)15-12(16)18/h5,8-10H,3-4,6H2,1-2H3,(H,20,21)(H,15,17,18)/t8-,9+,10+/m0/s1

InChIKey

RPLVPSSADMCMDL-IVZWLZJFSA-N

Compound name

ethoxycarbonyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]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]+	381.08578	178.3
[M+Na]+	403.06772	185.5
[M-H]-	379.07122	178.6
[M+NH4]+	398.11232	186.9
[M+K]+	419.04166	185.1
[M+H-H2O]+	363.07576	168.0
[M+HCOO]-	425.07670	197.7
[M+CH3COO]-	439.09235	211.3
[M+Na-2H]-	401.05317	176.0
[M]+	380.07795	181.9
[M]-	380.07905	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.08578

178.3

[M+Na]+

403.06772

185.5

[M-H]-

379.07122

178.6

[M+NH4]+

398.11232

186.9

[M+K]+

419.04166

185.1

[M+H-H2O]+

363.07576

168.0

[M+HCOO]-

425.07670

197.7

[M+CH3COO]-

439.09235

211.3

[M+Na-2H]-

401.05317

176.0

[M]+

380.07795

181.9

[M]-

380.07905

181.9

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

2,4(1h,3h)-pyrimidinedione, 1-[2,3-dideoxy-5-o-[(ethoxycarbonyl)hydroxyphosphinyl]-3-fluoro-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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