PubChemLite - Fludarabine phosphate (C10H13FN5O7P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N

InChI

InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

InChIKey

GIUYCYHIANZCFB-FJFJXFQQSA-N

Compound name

[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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]+	366.06093	175.8
[M+Na]+	388.04287	184.0
[M-H]-	364.04637	173.2
[M+NH4]+	383.08747	183.4
[M+K]+	404.01681	182.9
[M+H-H2O]+	348.05091	165.8
[M+HCOO]-	410.05185	192.6
[M+CH3COO]-	424.06750	208.0
[M+Na-2H]-	386.02832	174.5
[M]+	365.05310	176.3
[M]-	365.05420	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.06093

175.8

[M+Na]+

388.04287

184.0

[M-H]-

364.04637

173.2

[M+NH4]+

383.08747

183.4

[M+K]+

404.01681

182.9

[M+H-H2O]+

348.05091

165.8

[M+HCOO]-

410.05185

192.6

[M+CH3COO]-

424.06750

208.0

[M+Na-2H]-

386.02832

174.5

[M]+

365.05310

176.3

[M]-

365.05420

176.3

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

Fludarabine phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe