CID 118253852

Brensocatib

Structural Information

Molecular Formula
C23H24N4O4
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

compound 2d structure
4
Annotation Hits

15
References

365
Patents

420.17975 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18703 210.0
[M+Na]+ 443.16897 219.2
[M+NH4]+ 438.21357 210.9
[M+K]+ 459.14291 213.1
[M-H]- 419.17247 208.0
[M+Na-2H]- 441.15442 210.3
[M]+ 420.17920 209.8
[M]- 420.18030 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe