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

1
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

literature stripe

Patent stripe

patents stripe