PubChemLite - 40680-70-4 (C27H35NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35NO6/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/h7-8,10-11,13,17,22,29H,4-6,9,12,14-16,18H2,1-3H3

InChIKey

DCUIJRIPEXZKFA-UHFFFAOYSA-N

Compound name

1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-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]+	470.25371	215.2
[M+Na]+	492.23565	219.1
[M-H]-	468.23915	223.0
[M+NH4]+	487.28025	222.2
[M+K]+	508.20959	216.6
[M+H-H2O]+	452.24369	204.6
[M+HCOO]-	514.24463	230.0
[M+CH3COO]-	528.26028	234.4
[M+Na-2H]-	490.22110	212.8
[M]+	469.24588	221.6
[M]-	469.24698	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.25371

215.2

[M+Na]+

492.23565

219.1

[M-H]-

468.23915

223.0

[M+NH4]+

487.28025

222.2

[M+K]+

508.20959

216.6

[M+H-H2O]+

452.24369

204.6

[M+HCOO]-

514.24463

230.0

[M+CH3COO]-

528.26028

234.4

[M+Na-2H]-

490.22110

212.8

[M]+

469.24588

221.6

[M]-

469.24698

221.6

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

40680-70-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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