CID 5469426

Monodemethylcurcumin

Structural Information

Molecular Formula
C20H18O6
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+
InChIKey
FFRFJIZJLZXEJX-YPCIICBESA-N
Compound name
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

90
Patents

354.11035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11763 181.1
[M+Na]+ 377.09957 187.3
[M-H]- 353.10307 183.9
[M+NH4]+ 372.14417 191.7
[M+K]+ 393.07351 182.4
[M+H-H2O]+ 337.10761 173.4
[M+HCOO]- 399.10855 198.8
[M+CH3COO]- 413.12420 207.7
[M+Na-2H]- 375.08502 179.6
[M]+ 354.10980 182.7
[M]- 354.11090 182.7
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