PubChemLite - Benzeneacetic acid, alpha-hydroxy-alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, (7(s)-(1alpha,2beta,4beta,5alpha,7beta))- (C17H21NO5)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O

InChI

InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14-,15+,17-/m1/s1

InChIKey

JEJREKXHLFEVHN-QDXGGTILSA-N

Compound name

[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate

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]+	320.14925	172.8
[M+Na]+	342.13119	180.4
[M-H]-	318.13469	176.5
[M+NH4]+	337.17579	182.8
[M+K]+	358.10513	176.7
[M+H-H2O]+	302.13923	167.3
[M+HCOO]-	364.14017	183.5
[M+CH3COO]-	378.15582	205.5
[M+Na-2H]-	340.11664	176.7
[M]+	319.14142	176.7
[M]-	319.14252	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.14925

172.8

[M+Na]+

342.13119

180.4

[M-H]-

318.13469

176.5

[M+NH4]+

337.17579

182.8

[M+K]+

358.10513

176.7

[M+H-H2O]+

302.13923

167.3

[M+HCOO]-

364.14017

183.5

[M+CH3COO]-

378.15582

205.5

[M+Na-2H]-

340.11664

176.7

[M]+

319.14142

176.7

[M]-

319.14252

176.7

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

Benzeneacetic acid, alpha-hydroxy-alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, (7(s)-(1alpha,2beta,4beta,5alpha,7beta))-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe