PubChemLite - Flll32 (C28H32O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)C2(CCCCC2)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C28H32O6/c1-31-22-12-8-20(18-24(22)33-3)10-14-26(29)28(16-6-5-7-17-28)27(30)15-11-21-9-13-23(32-2)25(19-21)34-4/h8-15,18-19H,5-7,16-17H2,1-4H3/b14-10+,15-11+

InChIKey

NQDROBVIYYEMDQ-WFYKWJGLSA-N

Compound name

(E)-3-(3,4-dimethoxyphenyl)-1-[1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]cyclohexyl]prop-2-en-1-one

Related CIDs

2D Structure

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	213.3
[M+Na]+	487.20910	216.4
[M-H]-	463.21260	221.3
[M+NH4]+	482.25370	222.6
[M+K]+	503.18304	212.9
[M+H-H2O]+	447.21714	203.1
[M+HCOO]-	509.21808	229.6
[M+CH3COO]-	523.23373	234.7
[M+Na-2H]-	485.19455	210.0
[M]+	464.21933	216.4
[M]-	464.22043	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22716

213.3

[M+Na]+

487.20910

216.4

[M-H]-

463.21260

221.3

[M+NH4]+

482.25370

222.6

[M+K]+

503.18304

212.9

[M+H-H2O]+

447.21714

203.1

[M+HCOO]-

509.21808

229.6

[M+CH3COO]-

523.23373

234.7

[M+Na-2H]-

485.19455

210.0

[M]+

464.21933

216.4

[M]-

464.22043

216.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Flll32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe