PubChemLite - Schembl9699063 (C17H17N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C#CC2=C(N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)N

InChI

InChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)20(9-19-13)17-15(23)14(22)12(8-21)25-17/h1-5,9,12,14-15,17,21-23H,8H2,(H2,18,24)/t12-,14-,15-,17-/m1/s1

InChIKey

FBWYQTFVFJWJER-DNNBLBMLSA-N

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide

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]+	344.12410	179.9
[M+Na]+	366.10604	188.3
[M-H]-	342.10954	181.1
[M+NH4]+	361.15064	188.3
[M+K]+	382.07998	182.7
[M+H-H2O]+	326.11408	165.5
[M+HCOO]-	388.11502	190.2
[M+CH3COO]-	402.13067	210.4
[M+Na-2H]-	364.09149	175.2
[M]+	343.11627	172.0
[M]-	343.11737	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.12410

179.9

[M+Na]+

366.10604

188.3

[M-H]-

342.10954

181.1

[M+NH4]+

361.15064

188.3

[M+K]+

382.07998

182.7

[M+H-H2O]+

326.11408

165.5

[M+HCOO]-

388.11502

190.2

[M+CH3COO]-

402.13067

210.4

[M+Na-2H]-

364.09149

175.2

[M]+

343.11627

172.0

[M]-

343.11737

172.0

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

Schembl9699063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe