PubChemLite - Chembl334504 (C21H26FN3O3)

Structural Information

Molecular Formula

SMILES

CCCN[C@H]1CCN(C1)C2=C(C3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4)C

InChI

InChI=1S/C21H26FN3O3/c1-3-7-23-14-6-8-24(10-14)19-12(2)18-15(13-4-5-13)9-16(21(27)28)20(26)25(18)11-17(19)22/h9,11,13-14,23H,3-8,10H2,1-2H3,(H,27,28)/t14-/m0/s1

InChIKey

IUZNDYHFIGGVLG-AWEZNQCLSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[(3S)-3-(propylamino)pyrrolidin-1-yl]quinolizine-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]+	388.20311	192.0
[M+Na]+	410.18505	201.3
[M-H]-	386.18855	198.0
[M+NH4]+	405.22965	198.6
[M+K]+	426.15899	193.2
[M+H-H2O]+	370.19309	183.0
[M+HCOO]-	432.19403	207.5
[M+CH3COO]-	446.20968	225.9
[M+Na-2H]-	408.17050	188.7
[M]+	387.19528	193.8
[M]-	387.19638	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.20311

192.0

[M+Na]+

410.18505

201.3

[M-H]-

386.18855

198.0

[M+NH4]+

405.22965

198.6

[M+K]+

426.15899

193.2

[M+H-H2O]+

370.19309

183.0

[M+HCOO]-

432.19403

207.5

[M+CH3COO]-

446.20968

225.9

[M+Na-2H]-

408.17050

188.7

[M]+

387.19528

193.8

[M]-

387.19638

193.8

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

Chembl334504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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