PubChemLite - Chembl521178 (C22H24N2O5)

Structural Information

Molecular Formula

SMILES

CCC/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/C22H24N2O5/c1-2-3-4-6-14-7-5-8-15(9-14)18-10-16-12-24(22(27)23-21(16)29-18)20-11-17(26)19(13-25)28-20/h4-10,12,17,19-20,25-26H,2-3,11,13H2,1H3/b6-4+/t17-,19+,20+/m0/s1

InChIKey

UARYXTZPTVSOPD-VKKAOUTFSA-N

Compound name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(E)-pent-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]+	397.17580	194.5
[M+Na]+	419.15774	203.5
[M-H]-	395.16124	202.5
[M+NH4]+	414.20234	203.9
[M+K]+	435.13168	199.4
[M+H-H2O]+	379.16578	186.7
[M+HCOO]-	441.16672	211.0
[M+CH3COO]-	455.18237	204.4
[M+Na-2H]-	417.14319	192.8
[M]+	396.16797	199.3
[M]-	396.16907	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.17580

194.5

[M+Na]+

419.15774

203.5

[M-H]-

395.16124

202.5

[M+NH4]+

414.20234

203.9

[M+K]+

435.13168

199.4

[M+H-H2O]+

379.16578

186.7

[M+HCOO]-

441.16672

211.0

[M+CH3COO]-

455.18237

204.4

[M+Na-2H]-

417.14319

192.8

[M]+

396.16797

199.3

[M]-

396.16907

199.3

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

Chembl521178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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