CID 3085222

Diuvaretin

Structural Information

Molecular Formula
C30H28O6
SMILES
COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O
InChI
InChI=1S/C30H28O6/c1-36-30-23(18-21-12-6-8-14-25(21)32)28(34)22(17-20-11-5-7-13-24(20)31)29(35)27(30)26(33)16-15-19-9-3-2-4-10-19/h2-14,31-32,34-35H,15-18H2,1H3
InChIKey
KDEMELRYKGOXDL-UHFFFAOYSA-N
Compound name
1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

484.1886 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.19588 219.2
[M+Na]+ 507.17782 224.1
[M-H]- 483.18132 226.8
[M+NH4]+ 502.22242 223.1
[M+K]+ 523.15176 218.1
[M+H-H2O]+ 467.18586 207.8
[M+HCOO]- 529.18680 234.1
[M+CH3COO]- 543.20245 234.2
[M+Na-2H]- 505.16327 215.9
[M]+ 484.18805 220.7
[M]- 484.18915 220.7
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

patents stripe