PubChemLite - Ns00117807 (C17H25NO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(C)NOC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C17H25NO8/c1-8-5-4-6-9(2)14(8)24-7-10(3)18-26-17-13(21)11(19)12(20)15(25-17)16(22)23/h4-6,10-13,15,17-21H,7H2,1-3H3,(H,22,23)/t10?,11-,12-,13+,15-,17?/m0/s1

InChIKey

XXMULGPNDWROEN-RNQPHIEHSA-N

Compound name

(2S,3S,4S,5R)-6-[1-(2,6-dimethylphenoxy)propan-2-ylamino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	372.16530	184.7
[M+Na]+	394.14724	188.2
[M-H]-	370.15074	186.5
[M+NH4]+	389.19184	192.5
[M+K]+	410.12118	188.2
[M+H-H2O]+	354.15528	177.0
[M+HCOO]-	416.15622	197.2
[M+CH3COO]-	430.17187	215.0
[M+Na-2H]-	392.13269	181.8
[M]+	371.15747	185.2
[M]-	371.15857	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.16530

184.7

[M+Na]+

394.14724

188.2

[M-H]-

370.15074

186.5

[M+NH4]+

389.19184

192.5

[M+K]+

410.12118

188.2

[M+H-H2O]+

354.15528

177.0

[M+HCOO]-

416.15622

197.2

[M+CH3COO]-

430.17187

215.0

[M+Na-2H]-

392.13269

181.8

[M]+

371.15747

185.2

[M]-

371.15857

185.2

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

Ns00117807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe