PubChemLite - 5-f-araaipy-3'-p (C9H15FN4O7P)

Structural Information

Molecular Formula

SMILES

C1=C(C(=NC(=[N+]1[C@H]2[C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O)N)N)F

InChI

InChI=1S/C9H14FN4O7P/c10-3-1-14(9(12)13-7(3)11)8-5(16)6(4(2-15)20-8)21-22(17,18)19/h1,4-6,8,15-16H,2H2,(H5,11,12,13,17,18,19)/p+1/t4-,5+,6-,8-/m1/s1

InChIKey

YOONHMHHRVAKCO-BYPJNBLXSA-O

Compound name

[(2R,3S,4S,5R)-5-(2,4-diamino-5-fluoropyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 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]+	342.07353	169.3
[M+Na]+	364.05547	175.4
[M-H]-	340.05897	167.1
[M+NH4]+	359.10007	177.0
[M+K]+	380.02941	168.7
[M+H-H2O]+	324.06351	161.7
[M+HCOO]-	386.06445	187.5
[M+CH3COO]-	400.08010	198.7
[M+Na-2H]-	362.04092	171.0
[M]+	341.06570	164.5
[M]-	341.06680	164.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.07353

169.3

[M+Na]+

364.05547

175.4

[M-H]-

340.05897

167.1

[M+NH4]+

359.10007

177.0

[M+K]+

380.02941

168.7

[M+H-H2O]+

324.06351

161.7

[M+HCOO]-

386.06445

187.5

[M+CH3COO]-

400.08010

198.7

[M+Na-2H]-

362.04092

171.0

[M]+

341.06570

164.5

[M]-

341.06680

164.5

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

5-f-araaipy-3'-p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe