PubChemLite - 3'-diphosphoryl-phosphonate-2'-fluorocyclopentylthymine (C11H18FN2O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H]([C@@H]2F)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H18FN2O12P3/c1-6-4-14(11(16)13-10(6)15)7-2-3-8(9(7)12)24-5-27(17,18)25-29(22,23)26-28(19,20)21/h4,7-9H,2-3,5H2,1H3,(H,17,18)(H,22,23)(H,13,15,16)(H2,19,20,21)/t7-,8+,9+/m0/s1

InChIKey

UFSYEQZNALCGEJ-DJLDLDEBSA-N

Compound name

[(1R,2R,3S)-2-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic 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]+	483.01296	189.9
[M+Na]+	504.99490	192.5
[M-H]-	480.99840	192.3
[M+NH4]+	500.03950	190.9
[M+K]+	520.96884	194.7
[M+H-H2O]+	465.00294	176.2
[M+HCOO]-	527.00388	214.5
[M+CH3COO]-	541.01953	223.0
[M+Na-2H]-	502.98035	191.1
[M]+	482.00513	183.9
[M]-	482.00623	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.01296

189.9

[M+Na]+

504.99490

192.5

[M-H]-

480.99840

192.3

[M+NH4]+

500.03950

190.9

[M+K]+

520.96884

194.7

[M+H-H2O]+

465.00294

176.2

[M+HCOO]-

527.00388

214.5

[M+CH3COO]-

541.01953

223.0

[M+Na-2H]-

502.98035

191.1

[M]+

482.00513

183.9

[M]-

482.00623

183.9

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

3'-diphosphoryl-phosphonate-2'-fluorocyclopentylthymine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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