CID 21637213

4,2',4'-trihydroxy-6''-methyl-6''-(4-methyl-3-pentenyl)pyrano[2'',3'':3,2]dihydrochalcone

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)CCC(=O)C3=C(C=C(C=C3)O)O)C)C
InChI
InChI=1S/C25H28O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11-12,14-15,26,28-29H,4,6,10,13H2,1-3H3
InChIKey
NZEMOONSVTXJCP-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

408.19366 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20094 200.3
[M+Na]+ 431.18288 212.7
[M+NH4]+ 426.22748 207.0
[M+K]+ 447.15682 204.7
[M-H]- 407.18638 203.8
[M+Na-2H]- 429.16833 204.8
[M]+ 408.19311 203.1
[M]- 408.19421 203.1
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