CID 5487391

132587-59-8

Structural Information

Molecular Formula
C22H22O6
SMILES
CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C(=CC(=C3)O)OC)O)OC)C
InChI
InChI=1S/C22H22O6/c1-12(2)5-6-13-7-14(8-17(24)22(13)27-4)16-11-28-19-10-15(23)9-18(26-3)20(19)21(16)25/h5,7-11,23-24H,6H2,1-4H3
InChIKey
UWXYUEZCGLSJLG-UHFFFAOYSA-N
Compound name
7-hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-5-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

382.14163 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 190.0
[M+Na]+ 405.13085 199.4
[M-H]- 381.13435 196.8
[M+NH4]+ 400.17545 200.8
[M+K]+ 421.10479 196.5
[M+H-H2O]+ 365.13889 181.6
[M+HCOO]- 427.13983 207.6
[M+CH3COO]- 441.15548 219.5
[M+Na-2H]- 403.11630 190.8
[M]+ 382.14108 196.8
[M]- 382.14218 196.8
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