CID 156025662

5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-hepten-3-one

Structural Information

Molecular Formula
C21H24O6
SMILES
COC1=C(C=CC(=C1)CCC(CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O
InChI
InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,17,23-25H,4,8,13H2,1-2H3
InChIKey
JPINRYHGEJLIRX-UHFFFAOYSA-N
Compound name
5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

372.1573 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.164576 188.0
[M+Na]+ 395.146518 193.1
[M-H]- 371.150024 190.5
[M+NH4]+ 390.191123 198.0
[M+K]+ 411.120458 189.2
[M+H-H2O]+ 355.154560 179.9
[M+HCOO]- 417.155501 204.9
[M+CH3COO]- 431.171151 212.7
[M+Na-2H]- 393.131966 186.0
[M]+ 372.15675142 191.4
[M]- 372.15784858 191.4
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