PubChemLite - Fosifloxuridine nafalbenamide (C29H29FN3O9P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)F)O)OC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C29H29FN3O9P/c1-18(28(36)39-16-19-8-3-2-4-9-19)32-43(38,42-24-13-7-11-20-10-5-6-12-21(20)24)40-17-25-23(34)14-26(41-25)33-15-22(30)27(35)31-29(33)37/h2-13,15,18,23,25-26,34H,14,16-17H2,1H3,(H,32,38)(H,31,35,37)/t18-,23-,25+,26+,43?/m0/s1

InChIKey

BIOWRMNRHMERIO-ZVAHOJSLSA-N

Compound name

benzyl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

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]+	614.16982	235.4
[M+Na]+	636.15176	236.6
[M-H]-	612.15526	241.7
[M+NH4]+	631.19636	232.7
[M+K]+	652.12570	235.8
[M+H-H2O]+	596.15980	220.2
[M+HCOO]-	658.16074	250.4
[M+CH3COO]-	672.17639	259.0
[M+Na-2H]-	634.13721	231.7
[M]+	613.16199	237.0
[M]-	613.16309	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.16982

235.4

[M+Na]+

636.15176

236.6

[M-H]-

612.15526

241.7

[M+NH4]+

631.19636

232.7

[M+K]+

652.12570

235.8

[M+H-H2O]+

596.15980

220.2

[M+HCOO]-

658.16074

250.4

[M+CH3COO]-

672.17639

259.0

[M+Na-2H]-

634.13721

231.7

[M]+

613.16199

237.0

[M]-

613.16309

237.0

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

Fosifloxuridine nafalbenamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe