PubChemLite - Chembl460328 (C17H21N3O7)

Structural Information

Molecular Formula

SMILES

CC1=C(N=NN1CC2=CC=CC=C2)C(=O)OC[C@@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)O

InChI

InChI=1S/C17H21N3O7/c1-10-13(18-19-20(10)7-11-5-3-2-4-6-11)16(24)26-9-17(25)15(23)14(22)12(21)8-27-17/h2-6,12,14-15,21-23,25H,7-9H2,1H3/t12-,14-,15+,17-/m1/s1

InChIKey

CJQCWWVXVMOSSW-JJAZEVLHSA-N

Compound name

[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl 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	185.3
[M+Na]+	402.12716	191.4
[M-H]-	378.13066	187.3
[M+NH4]+	397.17176	192.5
[M+K]+	418.10110	189.2
[M+H-H2O]+	362.13520	176.7
[M+HCOO]-	424.13614	196.0
[M+CH3COO]-	438.15179	207.7
[M+Na-2H]-	400.11261	184.9
[M]+	379.13739	185.4
[M]-	379.13849	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.14522

185.3

[M+Na]+

402.12716

191.4

[M-H]-

378.13066

187.3

[M+NH4]+

397.17176

192.5

[M+K]+

418.10110

189.2

[M+H-H2O]+

362.13520

176.7

[M+HCOO]-

424.13614

196.0

[M+CH3COO]-

438.15179

207.7

[M+Na-2H]-

400.11261

184.9

[M]+

379.13739

185.4

[M]-

379.13849

185.4

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

Chembl460328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe