PubChemLite - Schembl6213265 (C20H21F2N3O4)

Structural Information

Molecular Formula

SMILES

CN1CCOC2C1CN(C2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C20H21F2N3O4/c1-23-4-5-29-15-9-24(8-14(15)23)18-13(21)6-11-17(16(18)22)25(10-2-3-10)7-12(19(11)26)20(27)28/h6-7,10,14-15H,2-5,8-9H2,1H3,(H,27,28)

InChIKey

HHKHBAAGFVOVHX-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6,8-difluoro-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]+	406.15730	200.0
[M+Na]+	428.13924	210.7
[M-H]-	404.14274	204.7
[M+NH4]+	423.18384	204.1
[M+K]+	444.11318	203.4
[M+H-H2O]+	388.14728	189.3
[M+HCOO]-	450.14822	207.9
[M+CH3COO]-	464.16387	207.2
[M+Na-2H]-	426.12469	195.5
[M]+	405.14947	199.8
[M]-	405.15057	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.15730

200.0

[M+Na]+

428.13924

210.7

[M-H]-

404.14274

204.7

[M+NH4]+

423.18384

204.1

[M+K]+

444.11318

203.4

[M+H-H2O]+

388.14728

189.3

[M+HCOO]-

450.14822

207.9

[M+CH3COO]-

464.16387

207.2

[M+Na-2H]-

426.12469

195.5

[M]+

405.14947

199.8

[M]-

405.15057

199.8

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

Schembl6213265

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe