PubChemLite - Chembl424642 (C20H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@H]5[C@@H](C4)[C@H]5N

InChI

InChI=1S/C20H22FN3O3/c1-9-17-12(10-2-3-10)6-13(20(26)27)19(25)24(17)8-15(21)18(9)23-5-4-11-14(7-23)16(11)22/h6,8,10-11,14,16H,2-5,7,22H2,1H3,(H,26,27)/t11-,14+,16-/m0/s1

InChIKey

ZOVQBDXTGCSAJB-PEYYIBSZSA-N

Compound name

8-[(1S,6S,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-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	196.5
[M+Na]+	394.15374	205.5
[M-H]-	370.15724	201.8
[M+NH4]+	389.19834	197.3
[M+K]+	410.12768	197.7
[M+H-H2O]+	354.16178	188.7
[M+HCOO]-	416.16272	207.1
[M+CH3COO]-	430.17837	202.3
[M+Na-2H]-	392.13919	193.2
[M]+	371.16397	198.0
[M]-	371.16507	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.17180

196.5

[M+Na]+

394.15374

205.5

[M-H]-

370.15724

201.8

[M+NH4]+

389.19834

197.3

[M+K]+

410.12768

197.7

[M+H-H2O]+

354.16178

188.7

[M+HCOO]-

416.16272

207.1

[M+CH3COO]-

430.17837

202.3

[M+Na-2H]-

392.13919

193.2

[M]+

371.16397

198.0

[M]-

371.16507

198.0

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

Chembl424642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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