CID 9574844

Chembl3091866

Structural Information

Molecular Formula
C12H17N3O6
SMILES
C1=CN=CC=C1C(=O)N/N=C(\CO)/C(C(C(CO)O)O)O
InChI
InChI=1S/C12H17N3O6/c16-5-8(10(19)11(20)9(18)6-17)14-15-12(21)7-1-3-13-4-2-7/h1-4,9-11,16-20H,5-6H2,(H,15,21)/b14-8+
InChIKey
PHKGJXCEXMENNW-RIYZIHGNSA-N
Compound name
N-[(E)-1,3,4,5,6-pentahydroxyhexan-2-ylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.11172 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11900 165.6
[M+Na]+ 322.10094 166.8
[M-H]- 298.10444 161.8
[M+NH4]+ 317.14554 174.9
[M+K]+ 338.07488 166.1
[M+H-H2O]+ 282.10898 157.8
[M+HCOO]- 344.10992 180.6
[M+CH3COO]- 358.12557 198.6
[M+Na-2H]- 320.08639 165.3
[M]+ 299.11117 161.9
[M]- 299.11227 161.9
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

No patent data available for this compound.