PubChemLite - Schembl2861571 (C23H23FN6O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NN=NN3C)N4CCOCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C23H23FN6O4/c1-25-23(31)21-16-11-19(33-13-20-26-27-28-29(20)2)17(30-7-9-32-10-8-30)12-18(16)34-22(21)14-3-5-15(24)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,25,31)

InChIKey

BMXGVNISLCJFAO-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-5-[(1-methyltetrazol-5-yl)methoxy]-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]+	467.18376	209.7
[M+Na]+	489.16570	217.8
[M-H]-	465.16920	218.2
[M+NH4]+	484.21030	212.1
[M+K]+	505.13964	213.7
[M+H-H2O]+	449.17374	196.9
[M+HCOO]-	511.17468	222.8
[M+CH3COO]-	525.19033	217.2
[M+Na-2H]-	487.15115	207.1
[M]+	466.17593	212.7
[M]-	466.17703	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18376

209.7

[M+Na]+

489.16570

217.8

[M-H]-

465.16920

218.2

[M+NH4]+

484.21030

212.1

[M+K]+

505.13964

213.7

[M+H-H2O]+

449.17374

196.9

[M+HCOO]-

511.17468

222.8

[M+CH3COO]-

525.19033

217.2

[M+Na-2H]-

487.15115

207.1

[M]+

466.17593

212.7

[M]-

466.17703

212.7

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

Schembl2861571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe