CID 5481418

Chembl90630

Structural Information

Molecular Formula
C36H28N2O8
SMILES
CC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC(=CC=C3)[N+](=O)[O-])C4=C(C5=C(C=C(C=C5OC)C)C(=C4)C6=CC(=CC=C6)[N+](=O)[O-])O)O
InChI
InChI=1S/C36H28N2O8/c1-19-11-27-25(21-7-5-9-23(15-21)37(41)42)17-29(35(39)33(27)31(13-19)45-3)30-18-26(22-8-6-10-24(16-22)38(43)44)28-12-20(2)14-32(46-4)34(28)36(30)40/h5-18,39-40H,1-4H3
InChIKey
UUIPGCTUCDDMJN-UHFFFAOYSA-N
Compound name
2-[1-hydroxy-8-methoxy-6-methyl-4-(3-nitrophenyl)naphthalen-2-yl]-8-methoxy-6-methyl-4-(3-nitrophenyl)naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.1846 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.19188 254.6
[M+Na]+ 639.17382 256.5
[M-H]- 615.17732 265.6
[M+NH4]+ 634.21842 253.3
[M+K]+ 655.14776 244.8
[M+H-H2O]+ 599.18186 247.0
[M+HCOO]- 661.18280 269.5
[M+CH3COO]- 675.19845 254.9
[M+Na-2H]- 637.15927 257.0
[M]+ 616.18405 256.0
[M]- 616.18515 256.0
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.