PubChemLite - Schembl2844127 (C29H27FN2O6)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC(=CC=C3)C(=O)OC)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C29H27FN2O6/c1-31-28(33)26-22-15-25(37-17-18-4-3-5-20(14-18)29(34)35-2)23(32-10-12-36-13-11-32)16-24(22)38-27(26)19-6-8-21(30)9-7-19/h3-9,14-16H,10-13,17H2,1-2H3,(H,31,33)

InChIKey

JDKKEQANCONGRP-UHFFFAOYSA-N

Compound name

methyl 3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-morpholin-4-yl-1-benzofuran-5-yl]oxymethyl]benzoate

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]+	519.19258	226.0
[M+Na]+	541.17452	231.2
[M-H]-	517.17802	238.2
[M+NH4]+	536.21912	229.3
[M+K]+	557.14846	229.0
[M+H-H2O]+	501.18256	213.5
[M+HCOO]-	563.18350	241.0
[M+CH3COO]-	577.19915	233.1
[M+Na-2H]-	539.15997	223.5
[M]+	518.18475	229.3
[M]-	518.18585	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.19258

226.0

[M+Na]+

541.17452

231.2

[M-H]-

517.17802

238.2

[M+NH4]+

536.21912

229.3

[M+K]+

557.14846

229.0

[M+H-H2O]+

501.18256

213.5

[M+HCOO]-

563.18350

241.0

[M+CH3COO]-

577.19915

233.1

[M+Na-2H]-

539.15997

223.5

[M]+

518.18475

229.3

[M]-

518.18585

229.3

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

Schembl2844127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe