CID 25183127

Asc-jm-17

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)C(C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)CC3CCC3)OC

InChI

InChI=1S/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3/b12-8+,13-9+

InChIKey

PJOSHEDKRPRCAE-QHKWOANTSA-N

Compound name

(1E,6E)-4-(cyclobutylmethyl)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

Related CIDs

2D Structure

3
Annotation Hits: 2
References: 51
Patents: 464.21988 Da
Monoisotopic Mass: 5.9
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]+	465.22716	214.1
[M+Na]+	487.20910	215.3
[M-H]-	463.21260	221.7
[M+NH4]+	482.25370	215.1
[M+K]+	503.18304	215.4
[M+H-H2O]+	447.21714	198.1
[M+HCOO]-	509.21808	230.2
[M+CH3COO]-	523.23373	238.7
[M+Na-2H]-	485.19455	207.9
[M]+	464.21933	228.2
[M]-	464.22043	228.2

Literature stripe

Patent stripe