CID 480784

3-(2,4-dihydroxy-phenyl)-5-hydroxy-7-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one

Structural Information

Molecular Formula
C21H22O6
SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)OC)C
InChI
InChI=1S/C21H22O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-9,15,22-24H,6,10H2,1-3H3
InChIKey
PDKHNRSRVURSHL-UHFFFAOYSA-N
Compound name
3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

62
Patents

370.14163 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 187.0
[M+Na]+ 393.13085 194.5
[M-H]- 369.13435 191.8
[M+NH4]+ 388.17545 197.4
[M+K]+ 409.10479 191.2
[M+H-H2O]+ 353.13889 179.3
[M+HCOO]- 415.13983 200.6
[M+CH3COO]- 429.15548 215.2
[M+Na-2H]- 391.11630 186.2
[M]+ 370.14108 189.0
[M]- 370.14218 189.0
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