CID 272657

Nsc117280

Structural Information

Molecular Formula
C25H20O6
SMILES
CCC(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/C25H20O6/c1-3-12(2)17(18-20(26)13-8-4-6-10-15(13)22(28)24(18)30)19-21(27)14-9-5-7-11-16(14)23(29)25(19)31/h4-12,17,26-27H,3H2,1-2H3
InChIKey
DGSVRBWZZZDFDI-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylbutyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.12598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13326 195.5
[M+Na]+ 439.11520 203.2
[M-H]- 415.11870 201.5
[M+NH4]+ 434.15980 206.3
[M+K]+ 455.08914 198.4
[M+H-H2O]+ 399.12324 187.0
[M+HCOO]- 461.12418 208.7
[M+CH3COO]- 475.13983 228.7
[M+Na-2H]- 437.10065 193.8
[M]+ 416.12543 196.9
[M]- 416.12653 196.9
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.