CID 169502265

Ddc-glucuronide

Structural Information

Molecular Formula

C₁₁H₁₉NO₆S₂

SMILES

CCN(CC)C(=S)SC1C(C(C(C(O1)C(=O)O)O)O)O

InChI

InChI=1S/C11H19NO6S2/c1-3-12(4-2)11(19)20-10-7(15)5(13)6(14)8(18-10)9(16)17/h5-8,10,13-15H,3-4H2,1-2H3,(H,16,17)

InChIKey

ZFSKUTUKGPTTGU-UHFFFAOYSA-N

Compound name

6-(diethylcarbamothioylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 325.06537 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]+	326.072646	168.9
[M+Na]+	348.054588	171.5
[M-H]-	324.058094	167.4
[M+NH4]+	343.099193	179.5
[M+K]+	364.028528	168.8
[M+H-H2O]+	308.062630	163.0
[M+HCOO]-	370.063571	171.3
[M+CH3COO]-	384.079221	202.4
[M+Na-2H]-	346.040036	164.3
[M]+	325.06482142	169.0
[M]-	325.06591858	169.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.