Chembl522752 (C21H22N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22N2O5/c1-2-3-5-13-6-4-7-14(8-13)17-9-15-11-23(21(26)22-20(15)28-17)19-10-16(25)18(12-24)27-19/h3-9,11,16,18-19,24-25H,2,10,12H2,1H3/b5-3+/t16-,18+,19+/m0/s1

InChIKey

MNAXIKIKEJVUTP-DPQANXPVSA-N

Compound name

6-[3-[(E)-but-1-enyl]phenyl]-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]+	383.160136	190.0
[M+Na]+	405.142078	199.5
[M-H]-	381.145584	198.2
[M+NH4]+	400.186683	200.0
[M+K]+	421.116018	195.5
[M+H-H2O]+	365.150120	182.3
[M+HCOO]-	427.151061	206.8
[M+CH3COO]-	441.166711	200.4
[M+Na-2H]-	403.127526	188.9
[M]+	382.15231142	194.5
[M]-	382.15340858	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.160136

190.0

[M+Na]+

405.142078

199.5

[M-H]-

381.145584

198.2

[M+NH4]+

400.186683

200.0

[M+K]+

421.116018

195.5

[M+H-H2O]+

365.150120

182.3

[M+HCOO]-

427.151061

206.8

[M+CH3COO]-

441.166711

200.4

[M+Na-2H]-

403.127526

188.9

[M]+

382.15231142

194.5

[M]-

382.15340858

194.5

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

Chembl522752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe