CID 11325738

Brosimacutin g

Structural Information

Molecular Formula
C20H20O6
SMILES
CC(C)([C@@H]1[C@H](C2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C20H20O6/c1-20(2,25)19-18(24)16-15(26-19)10-8-13(17(16)23)14(22)9-5-11-3-6-12(21)7-4-11/h3-10,18-19,21,23-25H,1-2H3/b9-5+/t18-,19-/m0/s1
InChIKey
KJPLNWFZFTXFPY-FQMXMGHCSA-N
Compound name
(E)-1-[(2S,3S)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

356.12598 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 182.4
[M+Na]+ 379.11520 189.3
[M-H]- 355.11870 186.1
[M+NH4]+ 374.15980 194.3
[M+K]+ 395.08914 185.6
[M+H-H2O]+ 339.12324 177.0
[M+HCOO]- 401.12418 195.7
[M+CH3COO]- 415.13983 207.0
[M+Na-2H]- 377.10065 183.0
[M]+ 356.12543 183.2
[M]- 356.12653 183.2
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.