PubChemLite - Chembl59027 (C20H23F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)(CN)CF

InChI

InChI=1S/C20H23F2N3O3/c1-11-16-13(12-2-3-12)6-14(19(27)28)18(26)25(16)7-15(22)17(11)24-5-4-20(8-21,9-23)10-24/h6-7,12H,2-5,8-10,23H2,1H3,(H,27,28)

InChIKey

SBXRBFOMPHFVMJ-UHFFFAOYSA-N

Compound name

8-[3-(aminomethyl)-3-(fluoromethyl)pyrrolidin-1-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]+	392.17803	189.0
[M+Na]+	414.15997	199.7
[M-H]-	390.16347	193.8
[M+NH4]+	409.20457	197.2
[M+K]+	430.13391	192.0
[M+H-H2O]+	374.16801	180.3
[M+HCOO]-	436.16895	202.9
[M+CH3COO]-	450.18460	224.7
[M+Na-2H]-	412.14542	186.1
[M]+	391.17020	189.2
[M]-	391.17130	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17803

189.0

[M+Na]+

414.15997

199.7

[M-H]-

390.16347

193.8

[M+NH4]+

409.20457

197.2

[M+K]+

430.13391

192.0

[M+H-H2O]+

374.16801

180.3

[M+HCOO]-

436.16895

202.9

[M+CH3COO]-

450.18460

224.7

[M+Na-2H]-

412.14542

186.1

[M]+

391.17020

189.2

[M]-

391.17130

189.2

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

Chembl59027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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