CID 154728220

Tnm7ka4lb3

Structural Information

Molecular Formula
C23H24O6
SMILES
COC1=CC(=CC(=C1)/C=C/C(=O)/C=C/C=C/C2=CC(=C(C(=C2)OC)O)OC)OC
InChI
InChI=1S/C23H24O6/c1-26-19-11-17(12-20(15-19)27-2)9-10-18(24)8-6-5-7-16-13-21(28-3)23(25)22(14-16)29-4/h5-15,25H,1-4H3/b7-5+,8-6+,10-9+
InChIKey
LJSMCOGLALRQKD-BISOHRNISA-N
Compound name
(1E,4E,6E)-1-(3,5-dimethoxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)hepta-1,4,6-trien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

127
Patents

396.1573 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16458 193.6
[M+Na]+ 419.14652 200.6
[M-H]- 395.15002 198.9
[M+NH4]+ 414.19112 204.4
[M+K]+ 435.12046 196.2
[M+H-H2O]+ 379.15456 184.8
[M+HCOO]- 441.15550 214.2
[M+CH3COO]- 455.17115 220.8
[M+Na-2H]- 417.13197 192.0
[M]+ 396.15675 200.8
[M]- 396.15785 200.8
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