PubChemLite - Schembl8802473 (C20H22FN3O3)

Structural Information

Molecular Formula

SMILES

CN1CCC2C1CN(C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

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

InChIKey

AGIBAVUZGDBYKO-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-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]+	372.17180	191.3
[M+Na]+	394.15374	201.9
[M-H]-	370.15724	197.2
[M+NH4]+	389.19834	199.9
[M+K]+	410.12768	193.5
[M+H-H2O]+	354.16178	183.0
[M+HCOO]-	416.16272	203.5
[M+CH3COO]-	430.17837	199.9
[M+Na-2H]-	392.13919	186.0
[M]+	371.16397	192.0
[M]-	371.16507	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.17180

191.3

[M+Na]+

394.15374

201.9

[M-H]-

370.15724

197.2

[M+NH4]+

389.19834

199.9

[M+K]+

410.12768

193.5

[M+H-H2O]+

354.16178

183.0

[M+HCOO]-

416.16272

203.5

[M+CH3COO]-

430.17837

199.9

[M+Na-2H]-

392.13919

186.0

[M]+

371.16397

192.0

[M]-

371.16507

192.0

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

Schembl8802473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe