CID 260641

Nsc92202

Structural Information

Molecular Formula
C27H16O6
SMILES
C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
InChI
InChI=1S/C27H16O6/c28-22-15-10-4-6-12-17(15)24(30)26(32)20(22)19(14-8-2-1-3-9-14)21-23(29)16-11-5-7-13-18(16)25(31)27(21)33/h1-13,19,28-29H
InChIKey
SADTWONCFKJBPO-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-phenylmethyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

436.0947 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10198 201.6
[M+Na]+ 459.08392 209.7
[M-H]- 435.08742 210.8
[M+NH4]+ 454.12852 210.7
[M+K]+ 475.05786 203.9
[M+H-H2O]+ 419.09196 191.0
[M+HCOO]- 481.09290 216.1
[M+CH3COO]- 495.10855 210.2
[M+Na-2H]- 457.06937 202.0
[M]+ 436.09415 201.3
[M]- 436.09525 201.3
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.