CID 5279246

Maackin

Structural Information

Molecular Formula
C28H22O8
SMILES
C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@H]([C@@H](O2)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O
InChI
InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-28(18-10-21(31)14-22(32)11-18)27(35-25)17-4-5-23(33)24(34)12-17/h1-14,27-34H/b2-1+/t27-,28-/m0/s1
InChIKey
NKUZVJOKTLLGKC-UVQWMVBFSA-N
Compound name
4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.13147 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13875 218.5
[M+Na]+ 509.12069 224.8
[M-H]- 485.12419 226.6
[M+NH4]+ 504.16529 219.6
[M+K]+ 525.09463 221.4
[M+H-H2O]+ 469.12873 207.4
[M+HCOO]- 531.12967 227.3
[M+CH3COO]- 545.14532 224.4
[M+Na-2H]- 507.10614 217.6
[M]+ 486.13092 217.9
[M]- 486.13202 217.9
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.