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

1
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

patents stripe