PubChemLite - 3'f-5-cl-ddttp (C9H13ClFN2O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Cl)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

InChI

InChI=1S/C9H13ClFN2O13P3/c10-4-2-13(9(15)12-8(4)14)7-1-5(11)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7H,1,3H2,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey

PMXKCWWCCFEDIK-RRKCRQDMSA-N

Compound name

[[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-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]+	504.93758	183.5
[M+Na]+	526.91952	187.7
[M-H]-	502.92302	179.1
[M+NH4]+	521.96412	192.0
[M+K]+	542.89346	190.4
[M+H-H2O]+	486.92756	171.1
[M+HCOO]-	548.92850	217.6
[M+CH3COO]-	562.94415	223.9
[M+Na-2H]-	524.90497	187.4
[M]+	503.92975	188.2
[M]-	503.93085	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.93758

183.5

[M+Na]+

526.91952

187.7

[M-H]-

502.92302

179.1

[M+NH4]+

521.96412

192.0

[M+K]+

542.89346

190.4

[M+H-H2O]+

486.92756

171.1

[M+HCOO]-

548.92850

217.6

[M+CH3COO]-

562.94415

223.9

[M+Na-2H]-

524.90497

187.4

[M]+

503.92975

188.2

[M]-

503.93085

188.2

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

3'f-5-cl-ddttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe