CID 637429

Calebin a

Structural Information

Molecular Formula
C21H20O7
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+
InChIKey
UYEWRTKHKAVRDI-ASVGJQBISA-N
Compound name
[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

181
Patents

384.1209 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.128176 187.9
[M+Na]+ 407.110118 193.9
[M-H]- 383.113624 191.9
[M+NH4]+ 402.154723 197.9
[M+K]+ 423.084058 190.4
[M+H-H2O]+ 367.118160 179.4
[M+HCOO]- 429.119101 206.9
[M+CH3COO]- 443.134751 214.5
[M+Na-2H]- 405.095566 186.5
[M]+ 384.12035142 193.0
[M]- 384.12144858 193.0
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