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
2
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]+ 705.193976 245.6
[M+Na]+ 727.175918 242.7
[M-H]- 703.179424 255.9
[M+NH4]+ 722.220523 231.0
[M+K]+ 743.149858 242.3
[M+H-H2O]+ 687.183960 227.1
[M+HCOO]- 749.184901 252.4
[M+CH3COO]- 763.200551 274.0
[M+Na-2H]- 725.161366 245.9
[M]+ 704.18615142 245.9
[M]- 704.18724858 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

literature stripe

Patent stripe

patents stripe