CID 100972288

Curcumin dimer 1

Structural Information

Molecular Formula
C42H38O12
SMILES
COC1=C(C=CC(=C1)/C=C/C2=C(C(C(O2)C3=CC(=C(C=C3)O)OC)C(=O)/C=C(/C=C/C4=CC(=C(C=C4)O)OC)\O)C(=O)/C=C/C5=CC(=C(C=C5)O)OC)O
InChI
InChI=1S/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3/b12-5+,16-9+,18-10+,28-23-
InChIKey
YOTQIACVMONCAH-QWCKBZOHSA-N
Compound name
(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydrofuran-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

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.24358 273.1
[M+Na]+ 757.22552 273.1
[M-H]- 733.22902 282.9
[M+NH4]+ 752.27012 265.6
[M+K]+ 773.19946 272.3
[M+H-H2O]+ 717.23356 261.0
[M+HCOO]- 779.23450 281.2
[M+CH3COO]- 793.25015 280.2
[M+Na-2H]- 755.21097 280.1
[M]+ 734.23575 279.0
[M]- 734.23685 279.0
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.