CID 403815

Cannflavin b

Structural Information

Molecular Formula
C21H20O6
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)C
InChI
InChI=1S/C21H20O6/c1-11(2)4-6-13-15(23)9-19-20(21(13)25)16(24)10-17(27-19)12-5-7-14(22)18(8-12)26-3/h4-5,7-10,22-23,25H,6H2,1-3H3
InChIKey
IXCUTZUASDSIJO-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

638
Patents

368.12598 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 185.8
[M+Na]+ 391.11520 195.3
[M-H]- 367.11870 191.4
[M+NH4]+ 386.15980 196.5
[M+K]+ 407.08914 191.7
[M+H-H2O]+ 351.12324 177.9
[M+HCOO]- 413.12418 202.3
[M+CH3COO]- 427.13983 214.5
[M+Na-2H]- 389.10065 186.8
[M]+ 368.12543 190.6
[M]- 368.12653 190.6
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