CID 85853

3-(2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl)pentan-2-one

Structural Information

Molecular Formula
C22H26O6
SMILES
CCC(C1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)OC)OC)OC)OC)C(=O)C
InChI
InChI=1S/C22H26O6/c1-7-15(13(2)23)16-11-20(27-5)21(28-6)12-17(16)22(24)14-8-9-18(25-3)19(10-14)26-4/h8-12,15H,7H2,1-6H3
InChIKey
ZWUMDFWFKWDFBI-UHFFFAOYSA-N
Compound name
3-[2-(3,4-dimethoxybenzoyl)-4,5-dimethoxyphenyl]pentan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

386.17294 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.180216 189.6
[M+Na]+ 409.162158 196.2
[M-H]- 385.165664 196.5
[M+NH4]+ 404.206763 201.3
[M+K]+ 425.136098 195.2
[M+H-H2O]+ 369.170200 181.0
[M+HCOO]- 431.171141 209.7
[M+CH3COO]- 445.186791 225.3
[M+Na-2H]- 407.147606 186.8
[M]+ 386.17239142 198.9
[M]- 386.17348858 198.9
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