CID 5238021

Glytoucan:g75897vq

Structural Information

Molecular Formula

C₆H₁₂O₅

SMILES

C1C(C(C(C(CO1)O)O)O)O

InChI

InChI=1S/C6H12O5/c7-3-1-11-2-4(8)6(10)5(3)9/h3-10H,1-2H2

InChIKey

LCIHASAGSYKLPC-UHFFFAOYSA-N

Compound name

oxepane-3,4,5,6-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 164.06847 Da
Monoisotopic Mass: -2.6
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]+	165.075746	126.9
[M+Na]+	187.057688	130.9
[M-H]-	163.061194	127.2
[M+NH4]+	182.102293	142.5
[M+K]+	203.031628	135.7
[M+H-H2O]+	147.065730	122.8
[M+HCOO]-	209.066671	141.6
[M+CH3COO]-	223.082321	170.0
[M+Na-2H]-	185.043136	130.7
[M]+	164.06792142	120.0
[M]-	164.06901858	120.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe