PubChemLite - 5-[2-(11-ethyl-2-fluoro-4-methyl-6-oxo-5h-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-2-methyl-1,2-benzoxazol-3-one (C24H22FN5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC4=C(C=C3)ON(C4=O)C)C(=O)NC5=C1N=C(C=C5C)F

InChI

InChI=1S/C24H22FN5O4/c1-4-30-21-17(23(31)28-20-13(2)9-19(25)27-22(20)30)10-14(12-26-21)7-8-33-15-5-6-18-16(11-15)24(32)29(3)34-18/h5-6,9-12H,4,7-8H2,1-3H3,(H,28,31)

InChIKey

HIEFTYSPUYCHGG-UHFFFAOYSA-N

Compound name

5-[2-(2-ethyl-5-fluoro-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-2-methyl-1,2-benzoxazol-3-one

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]+	464.17288	217.4
[M+Na]+	486.15482	230.5
[M-H]-	462.15832	222.1
[M+NH4]+	481.19942	222.6
[M+K]+	502.12876	227.2
[M+H-H2O]+	446.16286	204.7
[M+HCOO]-	508.16380	228.5
[M+CH3COO]-	522.17945	225.1
[M+Na-2H]-	484.14027	217.5
[M]+	463.16505	221.5
[M]-	463.16615	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.17288

217.4

[M+Na]+

486.15482

230.5

[M-H]-

462.15832

222.1

[M+NH4]+

481.19942

222.6

[M+K]+

502.12876

227.2

[M+H-H2O]+

446.16286

204.7

[M+HCOO]-

508.16380

228.5

[M+CH3COO]-

522.17945

225.1

[M+Na-2H]-

484.14027

217.5

[M]+

463.16505

221.5

[M]-

463.16615

221.5

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

5-[2-(11-ethyl-2-fluoro-4-methyl-6-oxo-5h-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-2-methyl-1,2-benzoxazol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe