CID 657237

Fludarabine

Structural Information

Molecular Formula

C₁₀H₁₂FN₅O₄

SMILES

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

InChI

InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

InChIKey

HBUBKKRHXORPQB-FJFJXFQQSA-N

Compound name

(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 3693
References: 13598
Patents: 285.08734 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

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]+	286.094616	160.3
[M+Na]+	308.076558	171.5
[M-H]-	284.080064	160.1
[M+NH4]+	303.121163	172.1
[M+K]+	324.050498	167.8
[M+H-H2O]+	268.084600	152.1
[M+HCOO]-	330.085541	175.2
[M+CH3COO]-	344.101191	170.9
[M+Na-2H]-	306.062006	160.8
[M]+	285.08679142	159.8
[M]-	285.08788858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe