CID 5387564

Bractein

Structural Information

Molecular Formula
C21H20O12
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C\2/C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)17(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3-
InChIKey
CNLUHMGCIFZWFM-DXNYSGJVSA-N
Compound name
(2Z)-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

464.0955 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10278 202.3
[M+Na]+ 487.08472 207.8
[M-H]- 463.08822 205.4
[M+NH4]+ 482.12932 205.4
[M+K]+ 503.05866 207.3
[M+H-H2O]+ 447.09276 195.7
[M+HCOO]- 509.09370 207.9
[M+CH3COO]- 523.10935 225.1
[M+Na-2H]- 485.07017 198.6
[M]+ 464.09495 203.2
[M]- 464.09605 203.2
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.