CID 10090416

Licoarylcoumarin

Structural Information

Molecular Formula
C21H20O6
SMILES
CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3
InChIKey
LCRIQVFKVCYUAO-UHFFFAOYSA-N
Compound name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

368.12598 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 185.8
[M+Na]+ 391.11520 195.7
[M-H]- 367.11870 191.6
[M+NH4]+ 386.15980 196.5
[M+K]+ 407.08914 192.4
[M+H-H2O]+ 351.12324 178.4
[M+HCOO]- 413.12418 201.6
[M+CH3COO]- 427.13983 214.7
[M+Na-2H]- 389.10065 189.1
[M]+ 368.12543 190.8
[M]- 368.12653 190.8
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