CID 177546076

Simetryn-glucoronide

Structural Information

Molecular Formula

C₁₃H₁₉N₅O₆S

SMILES

CCN=C1NC(NC(=NCC)N1)SC2C(C(=O)C(OC2=O)O)C(=O)O

InChI

InChI=1S/C13H19N5O6S/c1-3-14-11-16-12(15-4-2)18-13(17-11)25-7-5(8(20)21)6(19)9(22)24-10(7)23/h5,7,9,13,22H,3-4H2,1-2H3,(H,20,21)(H3,14,15,16,17,18)

InChIKey

CXDGBFDUMWQPFX-UHFFFAOYSA-N

Compound name

5-[[4,6-bis(ethylimino)-1,3,5-triazinan-2-yl]sulfanyl]-2-hydroxy-3,6-dioxooxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 373.1056 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]+	374.112876	186.5
[M+Na]+	396.094818	189.9
[M-H]-	372.098324	184.8
[M+NH4]+	391.139423	190.7
[M+K]+	412.068758	185.3
[M+H-H2O]+	356.102860	178.1
[M+HCOO]-	418.103801	191.1
[M+CH3COO]-	432.119451	214.6
[M+Na-2H]-	394.080266	182.9
[M]+	373.10505142	180.9
[M]-	373.10614858	180.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.