CID 154699678

Ns00117423

Structural Information

Molecular Formula

C₁₈H₁₉NO₆

SMILES

C1=CC=C(C=C1)N(C2C(C(C(C(O2)C(=O)O)O)O)O)C3=CC=CC=C3

InChI

InChI=1S/C18H19NO6/c20-13-14(21)16(18(23)24)25-17(15(13)22)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,20-22H,(H,23,24)

InChIKey

IJMCZAXZUZCSEO-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-(N-phenylanilino)oxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 345.12125 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

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]+	346.128526	177.8
[M+Na]+	368.110468	181.3
[M-H]-	344.113974	184.0
[M+NH4]+	363.155073	186.4
[M+K]+	384.084408	179.8
[M+H-H2O]+	328.118510	169.1
[M+HCOO]-	390.119451	192.6
[M+CH3COO]-	404.135101	208.6
[M+Na-2H]-	366.095916	178.3
[M]+	345.12070142	174.2
[M]-	345.12179858	174.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.