PubChemLite - 117458-86-3 (C21H22FN3O7)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)OC4(C(=C)OC(=O)O4)C)F)C(=O)O

InChI

InChI=1S/C21H22FN3O7/c1-4-23-11-14(19(27)28)18(26)13-9-15(22)17(10-16(13)23)24-5-7-25(8-6-24)32-21(3)12(2)30-20(29)31-21/h9-11H,2,4-8H2,1,3H3,(H,27,28)

InChIKey

ZBDVTPRXALZLIJ-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(4-methyl-5-methylidene-2-oxo-1,3-dioxolan-4-yl)oxy]piperazin-1-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]+	448.15145	203.1
[M+Na]+	470.13339	211.6
[M-H]-	446.13689	208.9
[M+NH4]+	465.17799	209.1
[M+K]+	486.10733	209.5
[M+H-H2O]+	430.14143	192.8
[M+HCOO]-	492.14237	211.8
[M+CH3COO]-	506.15802	230.8
[M+Na-2H]-	468.11884	200.1
[M]+	447.14362	204.6
[M]-	447.14472	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.15145

203.1

[M+Na]+

470.13339

211.6

[M-H]-

446.13689

208.9

[M+NH4]+

465.17799

209.1

[M+K]+

486.10733

209.5

[M+H-H2O]+

430.14143

192.8

[M+HCOO]-

492.14237

211.8

[M+CH3COO]-

506.15802

230.8

[M+Na-2H]-

468.11884

200.1

[M]+

447.14362

204.6

[M]-

447.14472

204.6

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

117458-86-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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