PubChemLite - Chembl489647 (C20H20N2O5)

Structural Information

Molecular Formula

SMILES

C/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/C20H20N2O5/c1-2-4-12-5-3-6-13(7-12)16-8-14-10-22(20(25)21-19(14)27-16)18-9-15(24)17(11-23)26-18/h2-8,10,15,17-18,23-24H,9,11H2,1H3/b4-2+/t15-,17+,18+/m0/s1

InChIKey

BFKCEBZOVVJOOM-CQKHJOIJSA-N

Compound name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(E)-prop-1-enyl]phenyl]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]+	369.14448	185.5
[M+Na]+	391.12642	195.5
[M-H]-	367.12992	193.9
[M+NH4]+	386.17102	196.0
[M+K]+	407.10036	191.7
[M+H-H2O]+	351.13446	178.0
[M+HCOO]-	413.13540	202.7
[M+CH3COO]-	427.15105	196.3
[M+Na-2H]-	389.11187	184.9
[M]+	368.13665	189.7
[M]-	368.13775	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.14448

185.5

[M+Na]+

391.12642

195.5

[M-H]-

367.12992

193.9

[M+NH4]+

386.17102

196.0

[M+K]+

407.10036

191.7

[M+H-H2O]+

351.13446

178.0

[M+HCOO]-

413.13540

202.7

[M+CH3COO]-

427.15105

196.3

[M+Na-2H]-

389.11187

184.9

[M]+

368.13665

189.7

[M]-

368.13775

189.7

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

Chembl489647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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