CID 70677432

Chembl4559942

Structural Information

Molecular Formula
C32H30O6
SMILES
COC1=CC(=CC(=C1)/C=C/C2=CC3=C(C=C2)O[C@@H]([C@H]3C4=CC(=CC(=C4)OC)OC)C5=CC=C(C=C5)O)OC
InChI
InChI=1S/C32H30O6/c1-34-25-13-21(14-26(18-25)35-2)6-5-20-7-12-30-29(15-20)31(23-16-27(36-3)19-28(17-23)37-4)32(38-30)22-8-10-24(33)11-9-22/h5-19,31-33H,1-4H3/b6-5+/t31-,32+/m0/s1
InChIKey
VWAPPSRYPVADPA-VQSWOHBPSA-N
Compound name
4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

510.20422 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.21150 228.3
[M+Na]+ 533.19344 235.3
[M-H]- 509.19694 241.7
[M+NH4]+ 528.23804 235.0
[M+K]+ 549.16738 231.3
[M+H-H2O]+ 493.20148 217.1
[M+HCOO]- 555.20242 246.1
[M+CH3COO]- 569.21807 244.0
[M+Na-2H]- 531.17889 225.0
[M]+ 510.20367 235.2
[M]- 510.20477 235.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.