PubChemLite - Schembl12913116 (C22H26N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C22H26N2O6/c1-2-3-4-9-28-16-7-5-14(6-8-16)18-10-15-12-24(22(27)23-21(15)30-18)20-11-17(26)19(13-25)29-20/h5-8,10,12,17,19-20,25-26H,2-4,9,11,13H2,1H3/t17-,19+,20+/m0/s1

InChIKey

ZDWRXZBBYONJHT-DFQSSKMNSA-N

Compound name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentoxyphenyl)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]+	415.18636	196.8
[M+Na]+	437.16830	205.1
[M-H]-	413.17180	204.8
[M+NH4]+	432.21290	205.3
[M+K]+	453.14224	202.3
[M+H-H2O]+	397.17634	188.7
[M+HCOO]-	459.17728	213.2
[M+CH3COO]-	473.19293	220.3
[M+Na-2H]-	435.15375	195.5
[M]+	414.17853	203.8
[M]-	414.17963	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.18636

196.8

[M+Na]+

437.16830

205.1

[M-H]-

413.17180

204.8

[M+NH4]+

432.21290

205.3

[M+K]+

453.14224

202.3

[M+H-H2O]+

397.17634

188.7

[M+HCOO]-

459.17728

213.2

[M+CH3COO]-

473.19293

220.3

[M+Na-2H]-

435.15375

195.5

[M]+

414.17853

203.8

[M]-

414.17963

203.8

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

Schembl12913116

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe