PubChemLite - Xl388 (C23H22FN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1F)S(=O)(=O)C)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CN=C(C=C4)N

InChI

InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)

InChIKey

LNFBAYSBVQBKFR-UHFFFAOYSA-N

Compound name

[7-(6-aminopyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone

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]+	456.13878	209.3
[M+Na]+	478.12072	216.1
[M-H]-	454.12422	217.3
[M+NH4]+	473.16532	214.4
[M+K]+	494.09466	216.9
[M+H-H2O]+	438.12876	198.9
[M+HCOO]-	500.12970	218.3
[M+CH3COO]-	514.14535	216.5
[M+Na-2H]-	476.10617	209.1
[M]+	455.13095	207.5
[M]-	455.13205	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.13878

209.3

[M+Na]+

478.12072

216.1

[M-H]-

454.12422

217.3

[M+NH4]+

473.16532

214.4

[M+K]+

494.09466

216.9

[M+H-H2O]+

438.12876

198.9

[M+HCOO]-

500.12970

218.3

[M+CH3COO]-

514.14535

216.5

[M+Na-2H]-

476.10617

209.1

[M]+

455.13095

207.5

[M]-

455.13205

207.5

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

Xl388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe