CID 321347

66568-98-7

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-7,14,18-19H,8H2,1-2H3
InChIKey
QZJVBGCZOLNWHW-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

316.0947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 169.2
[M+Na]+ 339.08392 178.1
[M-H]- 315.08742 175.7
[M+NH4]+ 334.12852 182.4
[M+K]+ 355.05786 176.2
[M+H-H2O]+ 299.09196 161.6
[M+HCOO]- 361.09290 186.7
[M+CH3COO]- 375.10855 204.3
[M+Na-2H]- 337.06937 172.9
[M]+ 316.09415 172.6
[M]- 316.09525 172.6
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