PubChemLite - Azd9977 (C20H18FN3O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C[C@H]1COC2=C(N1C(=O)C3=CC4=C(C=C3)OCC(=O)N4)C=CC(=C2)F

InChI

InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1

InChIKey

MBKYLPOPYYLTNW-ZDUSSCGKSA-N

Compound name

2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide

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]+	400.13033	194.9
[M+Na]+	422.11227	205.9
[M+NH4]+	417.15687	199.1
[M+K]+	438.08621	201.3
[M-H]-	398.11577	198.1
[M+Na-2H]-	420.09772	195.8
[M]+	399.12250	196.9
[M]-	399.12360	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.13033

194.9

[M+Na]+

422.11227

205.9

[M+NH4]+

417.15687

199.1

[M+K]+

438.08621

201.3

[M-H]-

398.11577

198.1

[M+Na-2H]-

420.09772

195.8

[M]+

399.12250

196.9

[M]-

399.12360

196.9

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

Azd9977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe