PubChemLite - Cf1744 (C21H24N2O5)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C21H24N2O5/c1-2-3-4-13-5-7-14(8-6-13)17-9-15-11-23(21(26)22-20(15)28-17)19-10-16(25)18(12-24)27-19/h5-9,11,16,18-19,24-25H,2-4,10,12H2,1H3/t16-,18+,19+/m0/s1

InChIKey

CSGGJCDNCPZCND-QXAKKESOSA-N

Compound name

6-(4-butylphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one

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]+	385.17580	190.3
[M+Na]+	407.15774	199.5
[M-H]-	383.16124	198.5
[M+NH4]+	402.20234	200.2
[M+K]+	423.13168	196.1
[M+H-H2O]+	367.16578	182.6
[M+HCOO]-	429.16672	207.0
[M+CH3COO]-	443.18237	200.7
[M+Na-2H]-	405.14319	189.3
[M]+	384.16797	195.7
[M]-	384.16907	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.17580

190.3

[M+Na]+

407.15774

199.5

[M-H]-

383.16124

198.5

[M+NH4]+

402.20234

200.2

[M+K]+

423.13168

196.1

[M+H-H2O]+

367.16578

182.6

[M+HCOO]-

429.16672

207.0

[M+CH3COO]-

443.18237

200.7

[M+Na-2H]-

405.14319

189.3

[M]+

384.16797

195.7

[M]-

384.16907

195.7

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

Cf1744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe