PubChemLite - Fosfluridine tidoxil (C34H62FN2O10PS)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCSCC(COP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O)OCCCCCCCCCC

InChI

InChI=1S/C34H62FN2O10PS/c1-3-5-7-9-11-13-14-16-18-20-22-49-26-27(44-21-19-17-15-12-10-8-6-4-2)24-45-48(42,43)46-25-29-30(38)31(39)33(47-29)37-23-28(35)32(40)36-34(37)41/h23,27,29-31,33,38-39H,3-22,24-26H2,1-2H3,(H,42,43)(H,36,40,41)/t27?,29-,30-,31-,33-/m1/s1

InChIKey

LBBDGLOPGRGFDO-FKJRLRTPSA-N

Compound name

(2-decoxy-3-dodecylsulfanylpropyl) [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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]+	741.39198	265.4
[M+Na]+	763.37392	269.3
[M-H]-	739.37742	256.3
[M+NH4]+	758.41852	266.5
[M+K]+	779.34786	264.2
[M+H-H2O]+	723.38196	257.9
[M+HCOO]-	785.38290	282.3
[M+CH3COO]-	799.39855	277.0
[M+Na-2H]-	761.35937	243.2
[M]+	740.38415	263.8
[M]-	740.38525	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.39198

265.4

[M+Na]+

763.37392

269.3

[M-H]-

739.37742

256.3

[M+NH4]+

758.41852

266.5

[M+K]+

779.34786

264.2

[M+H-H2O]+

723.38196

257.9

[M+HCOO]-

785.38290

282.3

[M+CH3COO]-

799.39855

277.0

[M+Na-2H]-

761.35937

243.2

[M]+

740.38415

263.8

[M]-

740.38525

263.8

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

Fosfluridine tidoxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe