PubChemLite - 3'-fluorothymidine-5'-triphosphate (C10H16FN2O13P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H16FN2O13P3/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChIKey

UNKRRBWXJZNMAN-XLPZGREQSA-N

Compound name

[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	484.99220	189.7
[M+Na]+	506.97414	192.4
[M-H]-	482.97764	184.1
[M+NH4]+	502.01874	191.4
[M+K]+	522.94808	196.3
[M+H-H2O]+	466.98218	175.9
[M+HCOO]-	528.98312	217.2
[M+CH3COO]-	542.99877	223.4
[M+Na-2H]-	504.95959	191.5
[M]+	483.98437	192.4
[M]-	483.98547	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.99220

189.7

[M+Na]+

506.97414

192.4

[M-H]-

482.97764

184.1

[M+NH4]+

502.01874

191.4

[M+K]+

522.94808

196.3

[M+H-H2O]+

466.98218

175.9

[M+HCOO]-

528.98312

217.2

[M+CH3COO]-

542.99877

223.4

[M+Na-2H]-

504.95959

191.5

[M]+

483.98437

192.4

[M]-

483.98547

192.4

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

3'-fluorothymidine-5'-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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