CID 162464

Cirsilineol

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
InChI
InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
InChIKey
VKOSQMWSWLZQPA-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

186
Patents

344.0896 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.096876 175.2
[M+Na]+ 367.078818 186.2
[M-H]- 343.082324 182.7
[M+NH4]+ 362.123423 187.6
[M+K]+ 383.052758 184.8
[M+H-H2O]+ 327.086860 167.0
[M+HCOO]- 389.087801 195.3
[M+CH3COO]- 403.103451 210.3
[M+Na-2H]- 365.064266 179.6
[M]+ 344.08905142 183.6
[M]- 344.09014858 183.6
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