CID 16727530

Allyl-curcumin

Structural Information

Molecular Formula
C27H28O6
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OCC=C)OC)OCC=C
InChI
InChI=1S/C27H28O6/c1-5-15-32-24-13-9-20(17-26(24)30-3)7-11-22(28)19-23(29)12-8-21-10-14-25(33-16-6-2)27(18-21)31-4/h5-14,17-18H,1-2,15-16,19H2,3-4H3/b11-7+,12-8+
InChIKey
VPWZYCCYPVMNSW-MKICQXMISA-N
Compound name
(1E,6E)-1,7-bis(3-methoxy-4-prop-2-enoxyphenyl)hepta-1,6-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

448.1886 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19588 208.3
[M+Na]+ 471.17782 213.3
[M-H]- 447.18132 213.8
[M+NH4]+ 466.22242 216.9
[M+K]+ 487.15176 208.0
[M+H-H2O]+ 431.18586 198.5
[M+HCOO]- 493.18680 228.4
[M+CH3COO]- 507.20245 233.6
[M+Na-2H]- 469.16327 204.7
[M]+ 448.18805 216.3
[M]- 448.18915 216.3
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.