PubChemLite - Chembl16739 (C20H26FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)CC(C)(C)C)F)N3CC[C@@H](C3)N

InChI

InChI=1S/C20H26FN3O3/c1-11-16-12(8-20(2,3)4)7-14(19(26)27)18(25)24(16)10-15(21)17(11)23-6-5-13(22)9-23/h7,10,13H,5-6,8-9,22H2,1-4H3,(H,26,27)/t13-/m0/s1

InChIKey

IZHRVRSZLDEHKD-ZDUSSCGKSA-N

Compound name

8-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,2-dimethylpropyl)-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]+	376.20311	192.2
[M+Na]+	398.18505	200.7
[M-H]-	374.18855	195.0
[M+NH4]+	393.22965	204.1
[M+K]+	414.15899	195.4
[M+H-H2O]+	358.19309	183.9
[M+HCOO]-	420.19403	205.5
[M+CH3COO]-	434.20968	222.4
[M+Na-2H]-	396.17050	189.2
[M]+	375.19528	191.1
[M]-	375.19638	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.20311

192.2

[M+Na]+

398.18505

200.7

[M-H]-

374.18855

195.0

[M+NH4]+

393.22965

204.1

[M+K]+

414.15899

195.4

[M+H-H2O]+

358.19309

183.9

[M+HCOO]-

420.19403

205.5

[M+CH3COO]-

434.20968

222.4

[M+Na-2H]-

396.17050

189.2

[M]+

375.19528

191.1

[M]-

375.19638

191.1

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

Chembl16739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe