CID 163184979

65338-09-2

Structural Information

Molecular Formula
C20H22N4O8
SMILES
C1=CC(=CC=C1C(=O)O)N/N=C\C(=NNC2=CC=C(C=C2)C(=O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C20H22N4O8/c25-10-16(26)18(28)17(27)15(24-23-14-7-3-12(4-8-14)20(31)32)9-21-22-13-5-1-11(2-6-13)19(29)30/h1-9,16-18,22-23,25-28H,10H2,(H,29,30)(H,31,32)/b21-9-,24-15?/t16-,17-,18-/m1/s1
InChIKey
XGFJQWLPEQZTQK-RCDVHZDWSA-N
Compound name
4-[(2Z)-2-[(3R,4S,5R)-2-[(4-carboxyphenyl)hydrazinylidene]-3,4,5,6-tetrahydroxyhexylidene]hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.14377 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15105 199.9
[M+Na]+ 469.13299 201.9
[M+NH4]+ 464.17759 199.2
[M+K]+ 485.10693 203.4
[M-H]- 445.13649 198.3
[M+Na-2H]- 467.11844 199.9
[M]+ 446.14322 198.4
[M]- 446.14432 198.4
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.