CID 272651

Nsc117274

Structural Information

Molecular Formula
C29H20O6
SMILES
C1=CC=C(C=C1)CCC(C2=C(C3=CC=CC=C3C(=O)C2=O)O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
InChI
InChI=1S/C29H20O6/c30-24-17-10-4-6-12-19(17)26(32)28(34)22(24)21(15-14-16-8-2-1-3-9-16)23-25(31)18-11-5-7-13-20(18)27(33)29(23)35/h1-13,21,30-31H,14-15H2
InChIKey
KEKWBWHWPBTIKC-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-phenylpropyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

464.12598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13326 210.5
[M+Na]+ 487.11520 217.6
[M-H]- 463.11870 219.2
[M+NH4]+ 482.15980 218.4
[M+K]+ 503.08914 211.5
[M+H-H2O]+ 447.12324 199.4
[M+HCOO]- 509.12418 224.3
[M+CH3COO]- 523.13983 218.1
[M+Na-2H]- 485.10065 209.8
[M]+ 464.12543 210.7
[M]- 464.12653 210.7
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.