Brensocatib (C23H24N4O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C3=CC=C(C=C3)C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)OC1=O

InChI

InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1

InChIKey

AEXFXNFMSAAELR-RXVVDRJESA-N

Compound name

(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-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]+	421.187026	202.9
[M+Na]+	443.168968	209.6
[M-H]-	419.172474	208.6
[M+NH4]+	438.213573	207.2
[M+K]+	459.142908	207.9
[M+H-H2O]+	403.177010	186.2
[M+HCOO]-	465.177951	213.5
[M+CH3COO]-	479.193601	208.5
[M+Na-2H]-	441.154416	201.6
[M]+	420.17920142	195.1
[M]-	420.18029858	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.187026

202.9

[M+Na]+

443.168968

209.6

[M-H]-

419.172474

208.6

[M+NH4]+

438.213573

207.2

[M+K]+

459.142908

207.9

[M+H-H2O]+

403.177010

186.2

[M+HCOO]-

465.177951

213.5

[M+CH3COO]-

479.193601

208.5

[M+Na-2H]-

441.154416

201.6

[M]+

420.17920142

195.1

[M]-

420.18029858

195.1

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

Brensocatib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe