PubChemLite - D-2'f-d4fctp (C9H12F2N3O12P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H12F2N3O12P3/c10-5-1-4(24-8(5)14-2-6(11)7(12)13-9(14)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,8H,3H2,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t4-,8+/m0/s1

InChIKey

PROAGFUPQSQUOK-RNHFCUEFSA-N

Compound name

[[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-2,5-dihydrofuran-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]+	485.96748	189.6
[M+Na]+	507.94942	193.1
[M-H]-	483.95292	184.1
[M+NH4]+	502.99402	184.4
[M+K]+	523.92336	196.9
[M+H-H2O]+	467.95746	174.3
[M+HCOO]-	529.95840	209.3
[M+CH3COO]-	543.97405	228.0
[M+Na-2H]-	505.93487	197.7
[M]+	484.95965	191.3
[M]-	484.96075	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.96748

189.6

[M+Na]+

507.94942

193.1

[M-H]-

483.95292

184.1

[M+NH4]+

502.99402

184.4

[M+K]+

523.92336

196.9

[M+H-H2O]+

467.95746

174.3

[M+HCOO]-

529.95840

209.3

[M+CH3COO]-

543.97405

228.0

[M+Na-2H]-

505.93487

197.7

[M]+

484.95965

191.3

[M]-

484.96075

191.3

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

D-2'f-d4fctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe