PubChemLite - D4t 5'(pr cl3et)po4 (C15H20Cl3N2O7P)

Structural Information

Molecular Formula

SMILES

CCCOP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OCC(Cl)(Cl)Cl

InChI

InChI=1S/C15H20Cl3N2O7P/c1-3-6-24-28(23,26-9-15(16,17)18)25-8-11-4-5-12(27-11)20-7-10(2)13(21)19-14(20)22/h4-5,7,11-12H,3,6,8-9H2,1-2H3,(H,19,21,22)/t11-,12+,28?/m0/s1

InChIKey

CPCUFRDNXBFDSB-YMEPOAJBSA-N

Compound name

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propyl 2,2,2-trichloroethyl 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]+	477.01468	196.0
[M+Na]+	498.99662	204.4
[M-H]-	475.00012	198.1
[M+NH4]+	494.04122	203.6
[M+K]+	514.97056	201.3
[M+H-H2O]+	459.00466	187.6
[M+HCOO]-	521.00560	202.7
[M+CH3COO]-	535.02125	224.6
[M+Na-2H]-	496.98207	195.9
[M]+	476.00685	206.2
[M]-	476.00795	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.01468

196.0

[M+Na]+

498.99662

204.4

[M-H]-

475.00012

198.1

[M+NH4]+

494.04122

203.6

[M+K]+

514.97056

201.3

[M+H-H2O]+

459.00466

187.6

[M+HCOO]-

521.00560

202.7

[M+CH3COO]-

535.02125

224.6

[M+Na-2H]-

496.98207

195.9

[M]+

476.00685

206.2

[M]-

476.00795

206.2

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

D4t 5'(pr cl3et)po4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe