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]+ 330.12958 171.9
[M+Na]+ 352.11152 171.8
[M-H]- 328.11502 166.7
[M+NH4]+ 347.15612 179.1
[M+K]+ 368.08546 171.7
[M+H-H2O]+ 312.11956 164.0
[M+HCOO]- 374.12050 184.3
[M+CH3COO]- 388.13615 203.1
[M+Na-2H]- 350.09697 169.7
[M]+ 329.12175 167.5
[M]- 329.12285 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.