CID 6450964

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(e)-3-methylpent-2-enyl]chromen-4-one

Structural Information

Molecular Formula
C21H20O6
SMILES
CC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)/C
InChI
InChI=1S/C21H20O6/c1-3-11(2)4-6-13-15(23)9-19-20(21(13)26)17(25)10-18(27-19)12-5-7-14(22)16(24)8-12/h4-5,7-10,22-24,26H,3,6H2,1-2H3/b11-4+
InChIKey
ZLWRESLPIXVSSX-NYYWCZLTSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-3-methylpent-2-enyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

368.12598 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 186.3
[M+Na]+ 391.11520 195.3
[M-H]- 367.11870 190.6
[M+NH4]+ 386.15980 196.3
[M+K]+ 407.08914 191.0
[M+H-H2O]+ 351.12324 178.7
[M+HCOO]- 413.12418 201.3
[M+CH3COO]- 427.13983 212.5
[M+Na-2H]- 389.10065 186.8
[M]+ 368.12543 189.3
[M]- 368.12653 189.3
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