2-propen-1-one, 1-(6-(2-(dimethylamino)ethoxy)-4,7-dimethoxy-5-benzofuranyl)-3-(4-(1-methylethoxy)phenyl)- (C26H31NO6)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC=C(C=C1)/C=C/C(=O)C2=C(C3=C(C(=C2OCCN(C)C)OC)OC=C3)OC

InChI

InChI=1S/C26H31NO6/c1-17(2)33-19-10-7-18(8-11-19)9-12-21(28)22-23(29-5)20-13-15-31-24(20)26(30-6)25(22)32-16-14-27(3)4/h7-13,15,17H,14,16H2,1-6H3/b12-9+

InChIKey

QORKHQHTNJOOQQ-FMIVXFBMSA-N

Compound name

(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-propan-2-yloxyphenyl)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]+	454.222426	213.3
[M+Na]+	476.204368	219.6
[M-H]-	452.207874	223.1
[M+NH4]+	471.248973	224.0
[M+K]+	492.178308	218.9
[M+H-H2O]+	436.212410	204.2
[M+HCOO]-	498.213351	235.3
[M+CH3COO]-	512.229001	241.2
[M+Na-2H]-	474.189816	211.3
[M]+	453.21460142	226.2
[M]-	453.21569858	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.222426

213.3

[M+Na]+

476.204368

219.6

[M-H]-

452.207874

223.1

[M+NH4]+

471.248973

224.0

[M+K]+

492.178308

218.9

[M+H-H2O]+

436.212410

204.2

[M+HCOO]-

498.213351

235.3

[M+CH3COO]-

512.229001

241.2

[M+Na-2H]-

474.189816

211.3

[M]+

453.21460142

226.2

[M]-

453.21569858

226.2

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

2-propen-1-one, 1-(6-(2-(dimethylamino)ethoxy)-4,7-dimethoxy-5-benzofuranyl)-3-(4-(1-methylethoxy)phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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