PubChemLite - Chembl472794 (C17H21N3O7)

Structural Information

Molecular Formula

SMILES

CC1=C(N=NN1CC2=CC=CC=C2)C(=O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O

InChI

InChI=1S/C17H21N3O7/c1-9-12(18-19-20(9)7-10-5-3-2-4-6-10)16(24)27-15-13(22)11(8-21)26-17(25)14(15)23/h2-6,11,13-15,17,21-23,25H,7-8H2,1H3/t11-,13-,14-,15+,17?/m1/s1

InChIKey

UGVPDEIBFIRVFC-LBVCIILMSA-N

Compound name

[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate

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]+	380.14522	187.0
[M+Na]+	402.12716	192.8
[M-H]-	378.13066	189.0
[M+NH4]+	397.17176	192.3
[M+K]+	418.10110	190.2
[M+H-H2O]+	362.13520	177.8
[M+HCOO]-	424.13614	197.5
[M+CH3COO]-	438.15179	209.7
[M+Na-2H]-	400.11261	184.2
[M]+	379.13739	186.9
[M]-	379.13849	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.14522

187.0

[M+Na]+

402.12716

192.8

[M-H]-

378.13066

189.0

[M+NH4]+

397.17176

192.3

[M+K]+

418.10110

190.2

[M+H-H2O]+

362.13520

177.8

[M+HCOO]-

424.13614

197.5

[M+CH3COO]-

438.15179

209.7

[M+Na-2H]-

400.11261

184.2

[M]+

379.13739

186.9

[M]-

379.13849

186.9

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

Chembl472794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe