PubChemLite - Schembl8563002 (C20H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@H](C5(C4)CC5)N

InChI

InChI=1S/C20H22FN3O3/c1-10-16-12(11-2-3-11)6-13(19(26)27)18(25)24(16)7-14(21)17(10)23-8-15(22)20(9-23)4-5-20/h6-7,11,15H,2-5,8-9,22H2,1H3,(H,26,27)/t15-/m1/s1

InChIKey

SLQZOHFWHUPTPQ-OAHLLOKOSA-N

Compound name

8-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-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]+	372.17180	191.5
[M+Na]+	394.15374	200.7
[M-H]-	370.15724	198.4
[M+NH4]+	389.19834	194.8
[M+K]+	410.12768	194.3
[M+H-H2O]+	354.16178	185.7
[M+HCOO]-	416.16272	203.7
[M+CH3COO]-	430.17837	198.3
[M+Na-2H]-	392.13919	187.9
[M]+	371.16397	193.6
[M]-	371.16507	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.17180

191.5

[M+Na]+

394.15374

200.7

[M-H]-

370.15724

198.4

[M+NH4]+

389.19834

194.8

[M+K]+

410.12768

194.3

[M+H-H2O]+

354.16178

185.7

[M+HCOO]-

416.16272

203.7

[M+CH3COO]-

430.17837

198.3

[M+Na-2H]-

392.13919

187.9

[M]+

371.16397

193.6

[M]-

371.16507

193.6

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

Schembl8563002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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