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

126
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

literature stripe

Patent stripe

patents stripe