PubChemLite - 5'-o-triphosphomethyl-3-fdt (C11H18FN2O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

InChI

InChI=1S/C11H18FN2O13P3/c1-6-3-14(11(16)13-10(6)15)9-2-7(12)8(25-9)4-24-5-28(17,18)26-30(22,23)27-29(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,17,18)(H,22,23)(H,13,15,16)(H2,19,20,21)/t7-,8+,9+/m0/s1

InChIKey

ZYJUSNQMBUQVGJ-DJLDLDEBSA-N

Compound name

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-[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]+	499.00786	194.3
[M+Na]+	520.98980	196.5
[M-H]-	496.99330	196.8
[M+NH4]+	516.03440	195.1
[M+K]+	536.96374	200.2
[M+H-H2O]+	480.99784	180.3
[M+HCOO]-	542.99878	220.6
[M+CH3COO]-	557.01443	226.2
[M+Na-2H]-	518.97525	194.8
[M]+	498.00003	188.2
[M]-	498.00113	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.00786

194.3

[M+Na]+

520.98980

196.5

[M-H]-

496.99330

196.8

[M+NH4]+

516.03440

195.1

[M+K]+

536.96374

200.2

[M+H-H2O]+

480.99784

180.3

[M+HCOO]-

542.99878

220.6

[M+CH3COO]-

557.01443

226.2

[M+Na-2H]-

518.97525

194.8

[M]+

498.00003

188.2

[M]-

498.00113

188.2

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

5'-o-triphosphomethyl-3-fdt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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