CID 44259900

Benthamitin

Structural Information

Molecular Formula
C22H24O9
SMILES
COC1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC)OC
InChI
InChI=1S/C22H24O9/c1-24-12-9-14(26-3)13(25-2)8-11(12)19-22(30-7)18(23)17-15(31-19)10-16(27-4)20(28-5)21(17)29-6/h8-10H,1-7H3
InChIKey
IMHDYMBDJDIPRX-UHFFFAOYSA-N
Compound name
3,5,6,7-tetramethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.14203 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14931 197.6
[M+Na]+ 455.13125 208.5
[M-H]- 431.13475 207.6
[M+NH4]+ 450.17585 207.9
[M+K]+ 471.10519 210.0
[M+H-H2O]+ 415.13929 187.8
[M+HCOO]- 477.14023 219.3
[M+CH3COO]- 491.15588 233.7
[M+Na-2H]- 453.11670 199.8
[M]+ 432.14148 214.4
[M]- 432.14258 214.4
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.