CID 6476086

Bakuchalcone

Structural Information

Molecular Formula
C20H20O5
SMILES
CC(C)(C1CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O
InChI
InChI=1S/C20H20O5/c1-20(2,24)18-11-15-17(25-18)10-8-14(19(15)23)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+
InChIKey
ZRPXWNBCRBPVHB-WEVVVXLNSA-N
Compound name
(E)-1-[4-hydroxy-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

5
Patents

340.13107 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13835 179.6
[M+Na]+ 363.12029 186.4
[M-H]- 339.12379 184.3
[M+NH4]+ 358.16489 192.7
[M+K]+ 379.09423 182.5
[M+H-H2O]+ 323.12833 173.9
[M+HCOO]- 385.12927 194.3
[M+CH3COO]- 399.14492 205.3
[M+Na-2H]- 361.10574 181.0
[M]+ 340.13052 180.3
[M]- 340.13162 180.3
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