CID 474385

Chembl91904

Structural Information

Molecular Formula
C36H32N2O4
SMILES
CC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC(=CC=C3)N)C4=C(C5=C(C=C(C=C5OC)C)C(=C4)C6=CC(=CC=C6)N)O)O
InChI
InChI=1S/C36H32N2O4/c1-19-11-27-25(21-7-5-9-23(37)15-21)17-29(35(39)33(27)31(13-19)41-3)30-18-26(22-8-6-10-24(38)16-22)28-12-20(2)14-32(42-4)34(28)36(30)40/h5-18,39-40H,37-38H2,1-4H3
InChIKey
LBJBDWUFFWCVMK-UHFFFAOYSA-N
Compound name
4-(3-aminophenyl)-2-[4-(3-aminophenyl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-8-methoxy-6-methylnaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2362 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.24348 246.5
[M+Na]+ 579.22542 255.2
[M-H]- 555.22892 258.4
[M+NH4]+ 574.27002 250.5
[M+K]+ 595.19936 248.6
[M+H-H2O]+ 539.23346 232.8
[M+HCOO]- 601.23440 262.9
[M+CH3COO]- 615.25005 252.6
[M+Na-2H]- 577.21087 244.0
[M]+ 556.23565 249.3
[M]- 556.23675 249.3
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.