PubChemLite - Schembl2865441 (C30H27FN4O6)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NOC(=N3)C4=CC=C(C=C4)OC)N5CCOCC5)C6=CC=C(C=C6)F

InChI

InChI=1S/C30H27FN4O6/c1-32-29(36)27-22-15-25(39-17-26-33-30(41-34-26)19-5-9-21(37-2)10-6-19)23(35-11-13-38-14-12-35)16-24(22)40-28(27)18-3-7-20(31)8-4-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,32,36)

InChIKey

HDUQLEVXLWHVQD-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-N-methyl-6-morpholin-4-yl-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]+	559.19875	231.3
[M+Na]+	581.18069	237.8
[M-H]-	557.18419	245.6
[M+NH4]+	576.22529	230.7
[M+K]+	597.15463	235.9
[M+H-H2O]+	541.18873	218.7
[M+HCOO]-	603.18967	244.9
[M+CH3COO]-	617.20532	238.1
[M+Na-2H]-	579.16614	227.3
[M]+	558.19092	236.5
[M]-	558.19202	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.19875

231.3

[M+Na]+

581.18069

237.8

[M-H]-

557.18419

245.6

[M+NH4]+

576.22529

230.7

[M+K]+

597.15463

235.9

[M+H-H2O]+

541.18873

218.7

[M+HCOO]-

603.18967

244.9

[M+CH3COO]-

617.20532

238.1

[M+Na-2H]-

579.16614

227.3

[M]+

558.19092

236.5

[M]-

558.19202

236.5

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

Schembl2865441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe