CID 131752651

Curcumin dimer 3

Structural Information

Molecular Formula
C42H38O12
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C\2/C(=C/C3=CC(=C(C=C3)O)OC)/C(C(O2)C4=CC(=C(C=C4)O)OC)C(=O)/C=C(/C=C/C5=CC(=C(C=C5)O)OC)\O)O
InChI
InChI=1S/C42H38O12/c1-50-37-18-24(7-13-31(37)45)5-11-28(43)22-35(49)41-30(17-26-9-15-33(47)39(20-26)52-3)36(54-42(41)27-10-16-34(48)40(21-27)53-4)23-29(44)12-6-25-8-14-32(46)38(19-25)51-2/h5-23,41-43,45-48H,1-4H3/b11-5+,12-6+,28-22-,30-17-,36-23-
InChIKey
HJALWSMTAVUJGY-JBZHRJFQSA-N
Compound name
(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(4E,5Z)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]oxolan-3-yl]penta-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.2363 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.24358 272.4
[M+Na]+ 757.22552 272.1
[M-H]- 733.22902 281.9
[M+NH4]+ 752.27012 264.9
[M+K]+ 773.19946 270.6
[M+H-H2O]+ 717.23356 260.7
[M+HCOO]- 779.23450 279.5
[M+CH3COO]- 793.25015 279.9
[M+Na-2H]- 755.21097 279.4
[M]+ 734.23575 276.4
[M]- 734.23685 276.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.