CID 126969

Mallotochromene

Structural Information

Molecular Formula
C24H26O8
SMILES
CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C)O)O)C(=O)C)O
InChI
InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3
InChIKey
DIXWVWLWNGDQEC-UHFFFAOYSA-N
Compound name
1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

80
Patents

442.16278 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17006 202.0
[M+Na]+ 465.15200 211.2
[M-H]- 441.15550 206.6
[M+NH4]+ 460.19660 211.3
[M+K]+ 481.12594 210.0
[M+H-H2O]+ 425.16004 195.3
[M+HCOO]- 487.16098 213.5
[M+CH3COO]- 501.17663 232.1
[M+Na-2H]- 463.13745 199.3
[M]+ 442.16223 208.9
[M]- 442.16333 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.