PubChemLite - (3s,5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol (C18H21NO6)

Structural Information

Molecular Formula

SMILES

C1[C@H](NO[C@@]12[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1

InChIKey

ZCJBDRSKHARECB-PYTCMNEWSA-N

Compound name

(3S,5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

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]+	348.14418	179.3
[M+Na]+	370.12612	185.3
[M-H]-	346.12962	182.6
[M+NH4]+	365.17072	190.1
[M+K]+	386.10006	182.1
[M+H-H2O]+	330.13416	172.6
[M+HCOO]-	392.13510	187.2
[M+CH3COO]-	406.15075	187.4
[M+Na-2H]-	368.11157	180.9
[M]+	347.13635	174.6
[M]-	347.13745	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.14418

179.3

[M+Na]+

370.12612

185.3

[M-H]-

346.12962

182.6

[M+NH4]+

365.17072

190.1

[M+K]+

386.10006

182.1

[M+H-H2O]+

330.13416

172.6

[M+HCOO]-

392.13510

187.2

[M+CH3COO]-

406.15075

187.4

[M+Na-2H]-

368.11157

180.9

[M]+

347.13635

174.6

[M]-

347.13745

174.6

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

(3s,5r,7r,8s,9s,10r)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe