PubChemLite - Shinorine (C13H20N2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C[C@@](CC1=NCC(=O)O)(CO)O)N[C@@H](CO)C(=O)O

InChI

InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,15-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/t9-,13-/m0/s1

InChIKey

HXQQNYSFSLBXQJ-ZANVPECISA-N

Compound name

(2S)-2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-hydroxypropanoic 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]+	333.12926	169.5
[M+Na]+	355.11120	172.4
[M-H]-	331.11470	167.0
[M+NH4]+	350.15580	181.3
[M+K]+	371.08514	172.1
[M+H-H2O]+	315.11924	164.1
[M+HCOO]-	377.12018	184.8
[M+CH3COO]-	391.13583	206.1
[M+Na-2H]-	353.09665	169.2
[M]+	332.12143	168.1
[M]-	332.12253	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.12926

169.5

[M+Na]+

355.11120

172.4

[M-H]-

331.11470

167.0

[M+NH4]+

350.15580

181.3

[M+K]+

371.08514

172.1

[M+H-H2O]+

315.11924

164.1

[M+HCOO]-

377.12018

184.8

[M+CH3COO]-

391.13583

206.1

[M+Na-2H]-

353.09665

169.2

[M]+

332.12143

168.1

[M]-

332.12253

168.1

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

Shinorine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe