CID 10814211

2-(1,3-benzodioxol-5-yl)-3,5,6,8-tetramethoxy-7-[(3-methyl-2-butenyl)oxy]-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C25H26O9
SMILES
CC(=CCOC1=C(C2=C(C(=C1OC)OC)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC)C
InChI
InChI=1S/C25H26O9/c1-13(2)9-10-31-25-23(29-5)20(27-3)17-18(26)22(28-4)19(34-21(17)24(25)30-6)14-7-8-15-16(11-14)33-12-32-15/h7-9,11H,10,12H2,1-6H3
InChIKey
BIFYLTRGPHBXLP-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-3,5,6,8-tetramethoxy-7-(3-methylbut-2-enoxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

470.15768 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.16496 211.6
[M+Na]+ 493.14690 220.9
[M-H]- 469.15040 223.1
[M+NH4]+ 488.19150 219.9
[M+K]+ 509.12084 222.8
[M+H-H2O]+ 453.15494 203.6
[M+HCOO]- 515.15588 228.5
[M+CH3COO]- 529.17153 239.7
[M+Na-2H]- 491.13235 212.1
[M]+ 470.15713 226.8
[M]- 470.15823 226.8
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