PubChemLite - Schembl2841549 (C27H28FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OCCN5CCOCC5

InChI

InChI=1S/C27H28FN3O5/c1-16-24(17(2)36-30-16)20-15-23-21(14-22(20)34-13-10-31-8-11-33-12-9-31)25(27(32)29-3)26(35-23)18-4-6-19(28)7-5-18/h4-7,14-15H,8-13H2,1-3H3,(H,29,32)

InChIKey

YAYBXFLEKKHAOW-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-N-methyl-5-(2-morpholin-4-ylethoxy)-1-benzofuran-3-carboxamide

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]+	494.20858	221.5
[M+Na]+	516.19052	228.9
[M-H]-	492.19402	234.1
[M+NH4]+	511.23512	225.9
[M+K]+	532.16446	226.8
[M+H-H2O]+	476.19856	211.0
[M+HCOO]-	538.19950	236.5
[M+CH3COO]-	552.21515	229.7
[M+Na-2H]-	514.17597	217.2
[M]+	493.20075	226.8
[M]-	493.20185	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.20858

221.5

[M+Na]+

516.19052

228.9

[M-H]-

492.19402

234.1

[M+NH4]+

511.23512

225.9

[M+K]+

532.16446

226.8

[M+H-H2O]+

476.19856

211.0

[M+HCOO]-

538.19950

236.5

[M+CH3COO]-

552.21515

229.7

[M+Na-2H]-

514.17597

217.2

[M]+

493.20075

226.8

[M]-

493.20185

226.8

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

Schembl2841549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe