CID 46209991

Licochalcone e

Structural Information

Molecular Formula
C21H22O4
SMILES
C[C@H](C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C
InChI
InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m0/s1
InChIKey
SWPKMTGYQGHLJS-RNVIBTMRSA-N
Compound name
(E)-3-[4-hydroxy-2-methoxy-5-[(2S)-3-methylbut-3-en-2-yl]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

60
Patents

338.1518 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 179.9
[M+Na]+ 361.14102 186.0
[M-H]- 337.14452 184.0
[M+NH4]+ 356.18562 192.2
[M+K]+ 377.11496 181.3
[M+H-H2O]+ 321.14906 172.5
[M+HCOO]- 383.15000 197.3
[M+CH3COO]- 397.16565 210.8
[M+Na-2H]- 359.12647 177.1
[M]+ 338.15125 181.1
[M]- 338.15235 181.1
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