PubChemLite - Fluoro-[4-(furan-2-carbonyl)piperazin-1-yl]-methyl-oxo-[?]carboxylic acid (C22H20FN3O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C(=O)C5=CC=CO5)F)C(=O)O

InChI

InChI=1S/C22H20FN3O6/c1-12-11-32-20-17-13(19(27)14(22(29)30)10-26(12)17)9-15(23)18(20)24-4-6-25(7-5-24)21(28)16-3-2-8-31-16/h2-3,8-10,12H,4-7,11H2,1H3,(H,29,30)/t12-/m0/s1

InChIKey

MPQYEOKPXPVCDR-LBPRGKRZSA-N

Compound name

(2S)-7-fluoro-6-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-10-oxo-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]+	442.14088	203.0
[M+Na]+	464.12282	210.9
[M-H]-	440.12632	209.1
[M+NH4]+	459.16742	208.2
[M+K]+	480.09676	208.1
[M+H-H2O]+	424.13086	191.7
[M+HCOO]-	486.13180	211.0
[M+CH3COO]-	500.14745	210.5
[M+Na-2H]-	462.10827	201.1
[M]+	441.13305	204.4
[M]-	441.13415	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14088

203.0

[M+Na]+

464.12282

210.9

[M-H]-

440.12632

209.1

[M+NH4]+

459.16742

208.2

[M+K]+

480.09676

208.1

[M+H-H2O]+

424.13086

191.7

[M+HCOO]-

486.13180

211.0

[M+CH3COO]-

500.14745

210.5

[M+Na-2H]-

462.10827

201.1

[M]+

441.13305

204.4

[M]-

441.13415

204.4

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

Fluoro-[4-(furan-2-carbonyl)piperazin-1-yl]-methyl-oxo-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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