CID 118753612

Chembl3544856

Structural Information

Molecular Formula
C13H19N3O7
SMILES
C1=CN=CC=C1C(=O)N/N=C\[C@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
InChI
InChI=1S/C13H19N3O7/c17-6-9(19)11(21)12(22)10(20)8(18)5-15-16-13(23)7-1-3-14-4-2-7/h1-5,8-12,17-22H,6H2,(H,16,23)/b15-5-/t8-,9-,10+,11-,12-/m1/s1
InChIKey
BQEJOYRHBWOWQV-DKGKCPNXSA-N
Compound name
N-[(Z)-[(2R,3S,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1223 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.129576 171.9
[M+Na]+ 352.111518 171.8
[M-H]- 328.115024 166.7
[M+NH4]+ 347.156123 179.1
[M+K]+ 368.085458 171.7
[M+H-H2O]+ 312.119560 164.0
[M+HCOO]- 374.120501 184.3
[M+CH3COO]- 388.136151 203.1
[M+Na-2H]- 350.096966 169.7
[M]+ 329.12175142 167.5
[M]- 329.12284858 167.5
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.