CID 138395771

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-AAGXSTICSA-N
Compound name
4-[(2E)-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 197.3
[M+Na]+ 469.13299 195.6
[M-H]- 445.13649 197.8
[M+NH4]+ 464.17759 200.6
[M+K]+ 485.10693 195.8
[M+H-H2O]+ 429.14103 187.6
[M+HCOO]- 491.14197 213.8
[M+CH3COO]- 505.15762 234.8
[M+Na-2H]- 467.11844 195.0
[M]+ 446.14322 193.6
[M]- 446.14432 193.6
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.