CID 71726089

1-[2-(6-acetonyl-2-hydroxy-3,4-dimethoxy-phenyl)-3-hydroxy-4,5-dimethoxy-phenyl]propan-2-one

Structural Information

Molecular Formula
C22H26O8
SMILES
CC(=O)CC1=CC(=C(C(=C1C2=C(C(=C(C=C2CC(=O)C)OC)OC)O)O)OC)OC
InChI
InChI=1S/C22H26O8/c1-11(23)7-13-9-15(27-3)21(29-5)19(25)17(13)18-14(8-12(2)24)10-16(28-4)22(30-6)20(18)26/h9-10,25-26H,7-8H2,1-6H3
InChIKey
UJBPQMDXFRCLOJ-UHFFFAOYSA-N
Compound name
1-[3-hydroxy-2-[2-hydroxy-3,4-dimethoxy-6-(2-oxopropyl)phenyl]-4,5-dimethoxyphenyl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

418.16278 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17006 194.0
[M+Na]+ 441.15200 201.9
[M-H]- 417.15550 199.1
[M+NH4]+ 436.19660 203.6
[M+K]+ 457.12594 200.9
[M+H-H2O]+ 401.16004 185.8
[M+HCOO]- 463.16098 212.2
[M+CH3COO]- 477.17663 228.6
[M+Na-2H]- 439.13745 189.8
[M]+ 418.16223 204.2
[M]- 418.16333 204.2
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