PubChemLite - Bff-122 (C17H21FN4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1CC(C(=O)C3=CC(=C2N4CCN(CC4)N)F)C(=O)O

InChI

InChI=1S/C17H21FN4O4/c1-9-8-26-16-13-10(15(23)11(17(24)25)7-22(9)13)6-12(18)14(16)20-2-4-21(19)5-3-20/h6,9,11H,2-5,7-8,19H2,1H3,(H,24,25)/t9-,11?/m0/s1

InChIKey

SBYIJFJAUBGBOA-FTNKSUMCSA-N

Compound name

(2S)-6-(4-aminopiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-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]+	365.16198	189.7
[M+Na]+	387.14392	195.5
[M-H]-	363.14742	190.0
[M+NH4]+	382.18852	197.6
[M+K]+	403.11786	191.7
[M+H-H2O]+	347.15196	178.6
[M+HCOO]-	409.15290	194.9
[M+CH3COO]-	423.16855	196.1
[M+Na-2H]-	385.12937	188.5
[M]+	364.15415	183.4
[M]-	364.15525	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.16198

189.7

[M+Na]+

387.14392

195.5

[M-H]-

363.14742

190.0

[M+NH4]+

382.18852

197.6

[M+K]+

403.11786

191.7

[M+H-H2O]+

347.15196

178.6

[M+HCOO]-

409.15290

194.9

[M+CH3COO]-

423.16855

196.1

[M+Na-2H]-

385.12937

188.5

[M]+

364.15415

183.4

[M]-

364.15525

183.4

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

Bff-122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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