PubChemLite - Schembl3547231 (C27H29FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC(=NO1)COC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N5CCOCC5

InChI

InChI=1S/C27H29FN4O5/c1-27(2,3)26-30-22(31-37-26)15-35-21-13-18-20(14-19(21)32-9-11-34-12-10-32)36-24(23(18)25(33)29-4)16-5-7-17(28)8-6-16/h5-8,13-14H,9-12,15H2,1-4H3,(H,29,33)

InChIKey

RVLHJOMQEZZEQX-UHFFFAOYSA-N

Compound name

5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy]-2-(4-fluorophenyl)-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]+	509.21948	223.8
[M+Na]+	531.20142	230.5
[M-H]-	507.20492	235.2
[M+NH4]+	526.24602	226.1
[M+K]+	547.17536	229.0
[M+H-H2O]+	491.20946	213.2
[M+HCOO]-	553.21040	235.9
[M+CH3COO]-	567.22605	231.2
[M+Na-2H]-	529.18687	221.4
[M]+	508.21165	228.5
[M]-	508.21275	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.21948

223.8

[M+Na]+

531.20142

230.5

[M-H]-

507.20492

235.2

[M+NH4]+

526.24602

226.1

[M+K]+

547.17536

229.0

[M+H-H2O]+

491.20946

213.2

[M+HCOO]-

553.21040

235.9

[M+CH3COO]-

567.22605

231.2

[M+Na-2H]-

529.18687

221.4

[M]+

508.21165

228.5

[M]-

508.21275

228.5

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

Schembl3547231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe