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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11288 186.5
[M+Na]+ 396.09482 189.9
[M-H]- 372.09832 184.8
[M+NH4]+ 391.13942 190.7
[M+K]+ 412.06876 185.3
[M+H-H2O]+ 356.10286 178.1
[M+HCOO]- 418.10380 191.1
[M+CH3COO]- 432.11945 214.6
[M+Na-2H]- 394.08027 182.9
[M]+ 373.10505 180.9
[M]- 373.10615 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.