Ethyl (3s)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate (C20H24FN3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN2[C@H](COC3=C2C(=CC(=C3N4CCN(CC4)C)F)C1=O)C

InChI

InChI=1S/C20H24FN3O4/c1-4-27-20(26)14-10-24-12(2)11-28-19-16(24)13(18(14)25)9-15(21)17(19)23-7-5-22(3)6-8-23/h9-10,12H,4-8,11H2,1-3H3/t12-/m0/s1

InChIKey

OEHYGCZCGGEXKX-LBPRGKRZSA-N

Compound name

ethyl (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

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]+	390.182356	196.8
[M+Na]+	412.164298	204.4
[M-H]-	388.167804	199.1
[M+NH4]+	407.208903	205.0
[M+K]+	428.138238	200.6
[M+H-H2O]+	372.172340	184.5
[M+HCOO]-	434.173281	204.8
[M+CH3COO]-	448.188931	225.2
[M+Na-2H]-	410.149746	196.4
[M]+	389.17453142	197.2
[M]-	389.17562858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.182356

196.8

[M+Na]+

412.164298

204.4

[M-H]-

388.167804

199.1

[M+NH4]+

407.208903

205.0

[M+K]+

428.138238

200.6

[M+H-H2O]+

372.172340

184.5

[M+HCOO]-

434.173281

204.8

[M+CH3COO]-

448.188931

225.2

[M+Na-2H]-

410.149746

196.4

[M]+

389.17453142

197.2

[M]-

389.17562858

197.2

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

Ethyl (3s)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe