PubChemLite - R-71762 (C22H20F2N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=N2)C3=C(C=C4C5=C3OCC(N5C=C(C4=O)C(=O)O)CF)F

InChI

InChI=1S/C22H20F2N4O4/c23-10-13-12-32-21-18-14(20(29)15(22(30)31)11-28(13)18)9-16(24)19(21)27-7-5-26(6-8-27)17-3-1-2-4-25-17/h1-4,9,11,13H,5-8,10,12H2,(H,30,31)

InChIKey

FASWMSDWHLSHQI-UHFFFAOYSA-N

Compound name

7-fluoro-2-(fluoromethyl)-10-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	443.15254	209.1
[M+Na]+	465.13448	216.4
[M-H]-	441.13798	210.6
[M+NH4]+	460.17908	212.0
[M+K]+	481.10842	210.0
[M+H-H2O]+	425.14252	193.7
[M+HCOO]-	487.14346	213.6
[M+CH3COO]-	501.15911	214.3
[M+Na-2H]-	463.11993	208.7
[M]+	442.14471	205.3
[M]-	442.14581	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.15254

209.1

[M+Na]+

465.13448

216.4

[M-H]-

441.13798

210.6

[M+NH4]+

460.17908

212.0

[M+K]+

481.10842

210.0

[M+H-H2O]+

425.14252

193.7

[M+HCOO]-

487.14346

213.6

[M+CH3COO]-

501.15911

214.3

[M+Na-2H]-

463.11993

208.7

[M]+

442.14471

205.3

[M]-

442.14581

205.3

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

R-71762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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