CID 474388

Chembl315027

Structural Information

Molecular Formula
C38H30O8
SMILES
CC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC4=C(C=C3)OCO4)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=CC8=C(C=C7)OCO8)O)O
InChI
InChI=1S/C38H30O8/c1-19-9-25-23(21-5-7-29-31(13-21)45-17-43-29)15-27(37(39)35(25)33(11-19)41-3)28-16-24(22-6-8-30-32(14-22)46-18-44-30)26-10-20(2)12-34(42-4)36(26)38(28)40/h5-16,39-40H,17-18H2,1-4H3
InChIKey
AFQFDIXACLAQAR-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-yl)-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

614.1941 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.20138 249.0
[M+Na]+ 637.18332 258.3
[M-H]- 613.18682 266.8
[M+NH4]+ 632.22792 251.6
[M+K]+ 653.15726 258.8
[M+H-H2O]+ 597.19136 239.9
[M+HCOO]- 659.19230 258.9
[M+CH3COO]- 673.20795 256.3
[M+Na-2H]- 635.16877 244.5
[M]+ 614.19355 259.4
[M]- 614.19465 259.4
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.