CID 44257581

Millettocalyxin a

Structural Information

Molecular Formula
C18H14O6
SMILES
COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=C(C4=C(C=C3)OCO4)OC
InChI
InChI=1S/C18H14O6/c1-20-10-3-4-11-13(19)8-16(24-15(11)7-10)12-5-6-14-18(17(12)21-2)23-9-22-14/h3-8H,9H2,1-2H3
InChIKey
WTLDVCUMPOWRCG-UHFFFAOYSA-N
Compound name
7-methoxy-2-(4-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.07904 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08632 170.5
[M+Na]+ 349.06826 181.6
[M-H]- 325.07176 182.3
[M+NH4]+ 344.11286 184.7
[M+K]+ 365.04220 182.2
[M+H-H2O]+ 309.07630 163.7
[M+HCOO]- 371.07724 190.7
[M+CH3COO]- 385.09289 184.1
[M+Na-2H]- 347.05371 177.2
[M]+ 326.07849 179.5
[M]- 326.07959 179.5
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

No patent data available for this compound.