CID 441564

Indican

Structural Information

Molecular Formula

C₁₄H₁₇NO₆

SMILES

C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1

InChIKey

XVARCVCWNFACQC-RKQHYHRCSA-N

Compound name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 9
References: 5867
Patents: 295.1056 Da
Monoisotopic Mass: -0.1
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]+	296.112876	163.1
[M+Na]+	318.094818	170.5
[M-H]-	294.098324	164.2
[M+NH4]+	313.139423	175.4
[M+K]+	334.068758	167.0
[M+H-H2O]+	278.102860	156.9
[M+HCOO]-	340.103801	176.3
[M+CH3COO]-	354.119451	190.8
[M+Na-2H]-	316.080266	165.1
[M]+	295.10505142	161.8
[M]-	295.10614858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe