PubChemLite - Schembl6984205 (C21H23F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O

InChI

InChI=1S/C21H23F2N3O3/c1-10-18-12(20(27)13(21(28)29)8-26(18)17-6-14(17)22)5-15(23)19(10)25-7-11-3-2-4-24-16(11)9-25/h5,8,11,14,16-17,24H,2-4,6-7,9H2,1H3,(H,28,29)/t11?,14-,16?,17+/m0/s1

InChIKey

KQXSUZGFVICWJM-VJQSAAMYSA-N

Compound name

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-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]+	404.17803	198.8
[M+Na]+	426.15997	208.7
[M-H]-	402.16347	201.4
[M+NH4]+	421.20457	203.7
[M+K]+	442.13391	198.9
[M+H-H2O]+	386.16801	188.7
[M+HCOO]-	448.16895	206.1
[M+CH3COO]-	462.18460	205.2
[M+Na-2H]-	424.14542	193.3
[M]+	403.17020	195.5
[M]-	403.17130	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17803

198.8

[M+Na]+

426.15997

208.7

[M-H]-

402.16347

201.4

[M+NH4]+

421.20457

203.7

[M+K]+

442.13391

198.9

[M+H-H2O]+

386.16801

188.7

[M+HCOO]-

448.16895

206.1

[M+CH3COO]-

462.18460

205.2

[M+Na-2H]-

424.14542

193.3

[M]+

403.17020

195.5

[M]-

403.17130

195.5

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

Schembl6984205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe