PubChemLite - Fludarabine triphosphate (C10H15FN5O13P3)

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)OP(=O)(O)OP(=O)(O)O)O)O)F)N

InChI

InChI=1S/C10H15FN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

InChIKey

PIOKUWLZUXUBCO-FJFJXFQQSA-N

Compound name

[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-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]+	525.99358	201.7
[M+Na]+	547.97552	206.9
[M-H]-	523.97902	196.5
[M+NH4]+	543.02012	201.4
[M+K]+	563.94946	203.0
[M+H-H2O]+	507.98356	187.4
[M+HCOO]-	569.98450	204.0
[M+CH3COO]-	584.00015	233.7
[M+Na-2H]-	545.96097	194.4
[M]+	524.98575	191.8
[M]-	524.98685	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.99358

201.7

[M+Na]+

547.97552

206.9

[M-H]-

523.97902

196.5

[M+NH4]+

543.02012

201.4

[M+K]+

563.94946

203.0

[M+H-H2O]+

507.98356

187.4

[M+HCOO]-

569.98450

204.0

[M+CH3COO]-

584.00015

233.7

[M+Na-2H]-

545.96097

194.4

[M]+

524.98575

191.8

[M]-

524.98685

191.8

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

Fludarabine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe