CID 6481971

D-glucopyranosylamine, n-[[[4-(3-ethoxy-1h-1,2,4-triazol-1-yl)phenyl]amino]thioxomethyl]-

Structural Information

Molecular Formula
C17H23N5O6S
SMILES
CCOC1=NN(C=N1)C2=CC=C(C=C2)NC(=S)NC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H23N5O6S/c1-2-27-16-18-8-22(21-16)10-5-3-9(4-6-10)19-17(29)20-15-14(26)13(25)12(24)11(7-23)28-15/h3-6,8,11-15,23-26H,2,7H2,1H3,(H2,19,20,29)/t11-,12-,13+,14-,15?/m1/s1
InChIKey
MXIOOCRCWIRPLO-HHHGZCDHSA-N
Compound name
1-[4-(3-ethoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1369 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14418 195.7
[M+Na]+ 448.12612 199.9
[M-H]- 424.12962 197.5
[M+NH4]+ 443.17072 199.3
[M+K]+ 464.10006 195.8
[M+H-H2O]+ 408.13416 187.0
[M+HCOO]- 470.13510 203.6
[M+CH3COO]- 484.15075 221.4
[M+Na-2H]- 446.11157 193.1
[M]+ 425.13635 195.2
[M]- 425.13745 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.