CID 474387

Chembl88479

Structural Information

Molecular Formula
C36H26O8
SMILES
COC1=CC=CC2=C1C(=C(C=C2C3=CC4=C(C=C3)OCO4)C5=C(C6=C(C=CC=C6OC)C(=C5)C7=CC8=C(C=C7)OCO8)O)O
InChI
InChI=1S/C36H26O8/c1-39-29-7-3-5-21-23(19-9-11-27-31(13-19)43-17-41-27)15-25(35(37)33(21)29)26-16-24(20-10-12-28-32(14-20)44-18-42-28)22-6-4-8-30(40-2)34(22)36(26)38/h3-16,37-38H,17-18H2,1-2H3
InChIKey
SLVQTOWNRVVEIW-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-yl)-1-hydroxy-8-methoxynaphthalen-2-yl]-8-methoxynaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.1628 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.17008 235.7
[M+Na]+ 609.15202 244.6
[M-H]- 585.15552 253.3
[M+NH4]+ 604.19662 239.0
[M+K]+ 625.12596 245.0
[M+H-H2O]+ 569.16006 226.8
[M+HCOO]- 631.16100 246.7
[M+CH3COO]- 645.17665 243.5
[M+Na-2H]- 607.13747 233.7
[M]+ 586.16225 244.8
[M]- 586.16335 244.8
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.