PubChemLite - Fddctp (C9H15FN3O12P3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F

InChI

InChI=1S/C9H15FN3O12P3/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(23-7)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,5,7H,1-2,4H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/t5-,7+/m1/s1

InChIKey

ARRTZUVEPRJLPK-VDTYLAMSSA-N

Compound name

[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-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]+	469.99254	186.9
[M+Na]+	491.97448	188.8
[M-H]-	467.97798	181.9
[M+NH4]+	487.01908	183.7
[M+K]+	507.94842	193.0
[M+H-H2O]+	451.98252	172.4
[M+HCOO]-	513.98346	209.2
[M+CH3COO]-	527.99911	224.4
[M+Na-2H]-	489.95993	193.1
[M]+	468.98471	188.1
[M]-	468.98581	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.99254

186.9

[M+Na]+

491.97448

188.8

[M-H]-

467.97798

181.9

[M+NH4]+

487.01908

183.7

[M+K]+

507.94842

193.0

[M+H-H2O]+

451.98252

172.4

[M+HCOO]-

513.98346

209.2

[M+CH3COO]-

527.99911

224.4

[M+Na-2H]-

489.95993

193.1

[M]+

468.98471

188.1

[M]-

468.98581

188.1

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

Fddctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe