CID 5317756

Glycycoumarin

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

37
References

238
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 195.3
[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