PubChemLite - Brn 1611170 (C27H37NO6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCC(C2=C(C3=C(C(=C2OCCN4CCCCC4)OC)OCC3)OC)O

InChI

InChI=1S/C27H37NO6/c1-30-20-10-7-19(8-11-20)9-12-22(29)23-24(31-2)21-13-17-33-25(21)27(32-3)26(23)34-18-16-28-14-5-4-6-15-28/h7-8,10-11,22,29H,4-6,9,12-18H2,1-3H3

InChIKey

KOJCWIMTTBZMNN-UHFFFAOYSA-N

Compound name

1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methoxyphenyl)propan-1-ol

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]+	472.26938	216.2
[M+Na]+	494.25132	218.2
[M-H]-	470.25482	223.2
[M+NH4]+	489.29592	222.9
[M+K]+	510.22526	215.9
[M+H-H2O]+	454.25936	205.9
[M+HCOO]-	516.26030	228.2
[M+CH3COO]-	530.27595	235.1
[M+Na-2H]-	492.23677	212.1
[M]+	471.26155	219.8
[M]-	471.26265	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.26938

216.2

[M+Na]+

494.25132

218.2

[M-H]-

470.25482

223.2

[M+NH4]+

489.29592

222.9

[M+K]+

510.22526

215.9

[M+H-H2O]+

454.25936

205.9

[M+HCOO]-

516.26030

228.2

[M+CH3COO]-

530.27595

235.1

[M+Na-2H]-

492.23677

212.1

[M]+

471.26155

219.8

[M]-

471.26265

219.8

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

Brn 1611170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe