CID 474390

Chembl327379

Structural Information

Molecular Formula
C34H26O8
SMILES
COC1=CC=CC2=C1C(=C(C=C2C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=CC=C5OC)C(=C4)C6=C(C=C(C=C6)O)O)O)O
InChI
InChI=1S/C34H26O8/c1-41-29-7-3-5-21-23(19-11-9-17(35)13-27(19)37)15-25(33(39)31(21)29)26-16-24(20-12-10-18(36)14-28(20)38)22-6-4-8-30(42-2)32(22)34(26)40/h3-16,35-40H,1-2H3
InChIKey
YWCMFTSMXGOTKQ-UHFFFAOYSA-N
Compound name
4-[3-[4-(2,4-dihydroxyphenyl)-1-hydroxy-8-methoxynaphthalen-2-yl]-4-hydroxy-5-methoxynaphthalen-1-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1628 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17008 238.4
[M+Na]+ 585.15202 246.2
[M-H]- 561.15552 246.8
[M+NH4]+ 580.19662 240.0
[M+K]+ 601.12596 241.9
[M+H-H2O]+ 545.16006 225.5
[M+HCOO]- 607.16100 249.3
[M+CH3COO]- 621.17665 243.7
[M+Na-2H]- 583.13747 237.0
[M]+ 562.16225 242.3
[M]- 562.16335 242.3
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.