PubChemLite - Chembl1180339 (C19H23F2N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)(C)CF)F)N

InChI

InChI=1S/C19H23F2N3O3/c1-10-4-11(22)7-23(10)16-6-15-12(5-14(16)21)17(25)13(18(26)27)8-24(15)19(2,3)9-20/h5-6,8,10-11H,4,7,9,22H2,1-3H3,(H,26,27)/t10-,11-/m0/s1

InChIKey

IFXWYKSSDDCFJH-QWRGUYRKSA-N

Compound name

7-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]-6-fluoro-1-(1-fluoro-2-methylpropan-2-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]+	380.17803	190.5
[M+Na]+	402.15997	199.4
[M-H]-	378.16347	192.0
[M+NH4]+	397.20457	202.0
[M+K]+	418.13391	193.8
[M+H-H2O]+	362.16801	181.3
[M+HCOO]-	424.16895	203.0
[M+CH3COO]-	438.18460	222.7
[M+Na-2H]-	400.14542	187.4
[M]+	379.17020	188.0
[M]-	379.17130	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.17803

190.5

[M+Na]+

402.15997

199.4

[M-H]-

378.16347

192.0

[M+NH4]+

397.20457

202.0

[M+K]+

418.13391

193.8

[M+H-H2O]+

362.16801

181.3

[M+HCOO]-

424.16895

203.0

[M+CH3COO]-

438.18460

222.7

[M+Na-2H]-

400.14542

187.4

[M]+

379.17020

188.0

[M]-

379.17130

188.0

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

Chembl1180339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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