CID 5481417

Chembl329333

Structural Information

Molecular Formula
C34H24N2O8
SMILES
COC1=CC=CC2=C1C(=C(C=C2C3=CC(=CC=C3)[N+](=O)[O-])C4=C(C5=C(C=CC=C5OC)C(=C4)C6=CC(=CC=C6)[N+](=O)[O-])O)O
InChI
InChI=1S/C34H24N2O8/c1-43-29-13-5-11-23-25(19-7-3-9-21(15-19)35(39)40)17-27(33(37)31(23)29)28-18-26(20-8-4-10-22(16-20)36(41)42)24-12-6-14-30(44-2)32(24)34(28)38/h3-18,37-38H,1-2H3
InChIKey
OJJIJCJDZZRPER-UHFFFAOYSA-N
Compound name
2-[1-hydroxy-8-methoxy-4-(3-nitrophenyl)naphthalen-2-yl]-8-methoxy-4-(3-nitrophenyl)naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.15326 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.16054 243.4
[M+Na]+ 611.14248 244.9
[M-H]- 587.14598 254.2
[M+NH4]+ 606.18708 242.8
[M+K]+ 627.11642 232.9
[M+H-H2O]+ 571.15052 236.1
[M+HCOO]- 633.15146 259.3
[M+CH3COO]- 647.16711 247.2
[M+Na-2H]- 609.12793 248.1
[M]+ 588.15271 243.5
[M]- 588.15381 243.5
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.