CID 154699541

Schembl19831551

Structural Information

Molecular Formula

C₂₁H₂₂O₆

SMILES

COC1=C(C=CC(=C1)CCC(=O)C=C(/C=C/C2=CC(=C(C=C2)O)OC)O)O

InChI

InChI=1S/C21H22O6/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/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13?

InChIKey

BWHPKBOLJFNCPW-HZPYOLDOSA-N

Compound name

(6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 250
Patents: 370.14163 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	371.148906	187.0
[M+Na]+	393.130848	192.5
[M-H]-	369.134354	189.5
[M+NH4]+	388.175453	197.0
[M+K]+	409.104788	187.9
[M+H-H2O]+	353.138890	179.0
[M+HCOO]-	415.139831	204.1
[M+CH3COO]-	429.155481	211.4
[M+Na-2H]-	391.116296	185.0
[M]+	370.14108142	189.6
[M]-	370.14217858	189.6

Literature stripe

literature stripe

Patent stripe

patents stripe