CID 6917785

Glunicate

Structural Information

Molecular Formula
C36H28N6O10
SMILES
C1=CC(=CN=C1)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)C3=CN=CC=C3)COC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6
InChI
InChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)/t27-,28-,29-,30-,36+/m1/s1
InChIKey
ZLNMZWDQJJAEAM-QPBDZWBWSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-(pyridine-3-carbonylamino)-3,4,6-tris(pyridine-3-carbonyloxy)oxan-2-yl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

85
Patents

704.1867 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.19398 245.6
[M+Na]+ 727.17592 242.7
[M-H]- 703.17942 255.9
[M+NH4]+ 722.22052 231.0
[M+K]+ 743.14986 242.3
[M+H-H2O]+ 687.18396 227.1
[M+HCOO]- 749.18490 252.4
[M+CH3COO]- 763.20055 274.0
[M+Na-2H]- 725.16137 245.9
[M]+ 704.18615 245.9
[M]- 704.18725 245.9
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.