CID 5381842

Nsc125276

Structural Information

Molecular Formula
C24H16O6
SMILES
C/C=C/C(C1=C(C2=CC=CC=C2C(=O)C1=O)O)C3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C24H16O6/c1-2-7-16(17-19(25)12-8-3-5-10-14(12)21(27)23(17)29)18-20(26)13-9-4-6-11-15(13)22(28)24(18)30/h2-11,16,25-26H,1H3/b7-2+
InChIKey
XKZODRDEIFJWMD-FARCUNLSSA-N
Compound name
4-hydroxy-3-[(E)-1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.0947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10198 190.7
[M+Na]+ 423.08392 199.6
[M-H]- 399.08742 197.0
[M+NH4]+ 418.12852 202.2
[M+K]+ 439.05786 193.7
[M+H-H2O]+ 383.09196 182.2
[M+HCOO]- 445.09290 205.5
[M+CH3COO]- 459.10855 223.6
[M+Na-2H]- 421.06937 190.6
[M]+ 400.09415 191.6
[M]- 400.09525 191.6
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.