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

literature stripe

Patent stripe

patents stripe