PubChemLite - Schembl8741016 (C20H22FN3O4)

Structural Information

Molecular Formula

SMILES

CN1CCOC2C1CN(C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C20H22FN3O4/c1-22-4-5-28-18-10-23(9-17(18)22)16-7-15-12(6-14(16)21)19(25)13(20(26)27)8-24(15)11-2-3-11/h6-8,11,17-18H,2-5,9-10H2,1H3,(H,26,27)

InChIKey

SBLOAEPTSKCNMY-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-oxoquinoline-3-carboxylic acid

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]+	388.16670	197.2
[M+Na]+	410.14864	207.1
[M-H]-	386.15214	202.9
[M+NH4]+	405.19324	201.8
[M+K]+	426.12258	200.4
[M+H-H2O]+	370.15668	187.2
[M+HCOO]-	432.15762	206.3
[M+CH3COO]-	446.17327	204.8
[M+Na-2H]-	408.13409	193.9
[M]+	387.15887	197.6
[M]-	387.15997	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16670

197.2

[M+Na]+

410.14864

207.1

[M-H]-

386.15214

202.9

[M+NH4]+

405.19324

201.8

[M+K]+

426.12258

200.4

[M+H-H2O]+

370.15668

187.2

[M+HCOO]-

432.15762

206.3

[M+CH3COO]-

446.17327

204.8

[M+Na-2H]-

408.13409

193.9

[M]+

387.15887

197.6

[M]-

387.15997

197.6

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

Schembl8741016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe