CID 179090

Mallotophenone

Structural Information

Molecular Formula
C21H24O8
SMILES
CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)C(=O)C)O
InChI
InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3
InChIKey
JXSPGOIAWPYMGS-UHFFFAOYSA-N
Compound name
1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

404.14713 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15441 189.5
[M+Na]+ 427.13635 198.5
[M-H]- 403.13985 192.8
[M+NH4]+ 422.18095 198.8
[M+K]+ 443.11029 196.7
[M+H-H2O]+ 387.14439 182.5
[M+HCOO]- 449.14533 204.9
[M+CH3COO]- 463.16098 224.8
[M+Na-2H]- 425.12180 183.6
[M]+ 404.14658 196.6
[M]- 404.14768 196.6
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