CID 11143397

Millettocalyxin b

Structural Information

Molecular Formula
C22H20O6
SMILES
CC(=CCOC1=C(C=C2C(=C1)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC)C
InChI
InChI=1S/C22H20O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-11H,7,12H2,1-3H3
InChIKey
SGQVUQLRURNBCN-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.12598 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13326 189.6
[M+Na]+ 403.11520 198.8
[M-H]- 379.11870 200.6
[M+NH4]+ 398.15980 201.3
[M+K]+ 419.08914 198.5
[M+H-H2O]+ 363.12324 182.2
[M+HCOO]- 425.12418 207.4
[M+CH3COO]- 439.13983 220.0
[M+Na-2H]- 401.10065 192.8
[M]+ 380.12543 198.3
[M]- 380.12653 198.3
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.