PubChemLite - Bay-y 3118 (C20H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1

InChIKey

VRXORHRXNRJZCQ-ZUZCIYMTSA-N

Compound name

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-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]+	406.13283	193.6
[M+Na]+	428.11477	206.9
[M+NH4]+	423.15937	200.3
[M+K]+	444.08871	203.4
[M-H]-	404.11827	201.9
[M+Na-2H]-	426.10022	197.9
[M]+	405.12500	198.9
[M]-	405.12610	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.13283

193.6

[M+Na]+

428.11477

206.9

[M+NH4]+

423.15937

200.3

[M+K]+

444.08871

203.4

[M-H]-

404.11827

201.9

[M+Na-2H]-

426.10022

197.9

[M]+

405.12500

198.9

[M]-

405.12610

198.9

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

Bay-y 3118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe