CID 419666

Nsc-117027

Structural Information

Molecular Formula
C48H26O12
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=CC=C(C=C3)C(C4=C(C5=CC=CC=C5C(=O)C4=O)O)C6=C(C7=CC=CC=C7C(=O)C6=O)O)C8=C(C9=CC=CC=C9C(=O)C8=O)O)O
InChI
InChI=1S/C48H26O12/c49-37-23-9-1-5-13-27(23)41(53)45(57)33(37)31(34-38(50)24-10-2-6-14-28(24)42(54)46(34)58)21-17-19-22(20-18-21)32(35-39(51)25-11-3-7-15-29(25)43(55)47(35)59)36-40(52)26-12-4-8-16-30(26)44(56)48(36)60/h1-20,31-32,49-52H
InChIKey
DAKNVJYDOGKRAB-UHFFFAOYSA-N
Compound name
3-[[4-[bis(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]phenyl]-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

794.14246 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.14974 268.9
[M+Na]+ 817.13168 279.7
[M-H]- 793.13518 272.2
[M+NH4]+ 812.17628 274.1
[M+K]+ 833.10562 265.4
[M+H-H2O]+ 777.13972 253.2
[M+HCOO]- 839.14066 275.4
[M+CH3COO]- 853.15631 278.4
[M+Na-2H]- 815.11713 289.3
[M]+ 794.14191 300.8
[M]- 794.14301 300.8
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

No patent data available for this compound.