CID 5481419

Chembl328371

Structural Information

Molecular Formula
C36H28N2O10
SMILES
COC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC(=CC=C3)[N+](=O)[O-])C4=C(C5=C(C=C(C=C5OC)OC)C(=C4)C6=CC(=CC=C6)[N+](=O)[O-])O)O
InChI
InChI=1S/C36H28N2O10/c1-45-23-13-27-25(19-7-5-9-21(11-19)37(41)42)17-29(35(39)33(27)31(15-23)47-3)30-18-26(20-8-6-10-22(12-20)38(43)44)28-14-24(46-2)16-32(48-4)34(28)36(30)40/h5-18,39-40H,1-4H3
InChIKey
XDJSFLZTRGPBAG-UHFFFAOYSA-N
Compound name
2-[1-hydroxy-6,8-dimethoxy-4-(3-nitrophenyl)naphthalen-2-yl]-6,8-dimethoxy-4-(3-nitrophenyl)naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.1744 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.18168 259.1
[M+Na]+ 671.16362 259.9
[M-H]- 647.16712 270.0
[M+NH4]+ 666.20822 256.1
[M+K]+ 687.13756 250.2
[M+H-H2O]+ 631.17166 250.8
[M+HCOO]- 693.17260 274.0
[M+CH3COO]- 707.18825 259.0
[M+Na-2H]- 669.14907 262.5
[M]+ 648.17385 262.6
[M]- 648.17495 262.6
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.