CID 136227923

Dyngo-4a

Structural Information

Molecular Formula
C18H14N2O5
SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3O)O)O)O
InChI
InChI=1S/C18H14N2O5/c21-14-8-17(24)16(23)7-12(14)9-19-20-18(25)13-5-10-3-1-2-4-11(10)6-15(13)22/h1-9,21-24H,(H,20,25)/b19-9+
InChIKey
UAXHPUSKEWEOAP-DJKKODMXSA-N
Compound name
3-hydroxy-N-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

112
Patents

338.09027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09755 174.3
[M+Na]+ 361.07949 181.6
[M-H]- 337.08299 178.9
[M+NH4]+ 356.12409 186.3
[M+K]+ 377.05343 177.0
[M+H-H2O]+ 321.08753 166.4
[M+HCOO]- 383.08847 194.8
[M+CH3COO]- 397.10412 210.4
[M+Na-2H]- 359.06494 178.7
[M]+ 338.08972 173.7
[M]- 338.09082 173.7
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

patents stripe