CID 122659

Mallotojaponin

Structural Information

Molecular Formula
C24H28O8
SMILES
CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C)O)O)C(=O)C)O
InChI
InChI=1S/C24H28O8/c1-10(2)7-8-14-20(28)15(22(30)18(13(5)26)21(14)29)9-16-23(31)17(12(4)25)19(27)11(3)24(16)32-6/h7,27-31H,8-9H2,1-6H3
InChIKey
GEWBQPFQVFANET-UHFFFAOYSA-N
Compound name
1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

104
Patents

444.1784 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18568 201.5
[M+Na]+ 467.16762 208.8
[M-H]- 443.17112 202.9
[M+NH4]+ 462.21222 208.3
[M+K]+ 483.14156 205.8
[M+H-H2O]+ 427.17566 194.6
[M+HCOO]- 489.17660 213.5
[M+CH3COO]- 503.19225 231.4
[M+Na-2H]- 465.15307 192.5
[M]+ 444.17785 206.5
[M]- 444.17895 206.5
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