PubChemLite - Chembl335425 (C21H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]([C@@H](C4)N)C5CC5

InChI

InChI=1S/C21H24FN3O3/c1-10-18-13(11-2-3-11)6-14(21(27)28)20(26)25(18)8-16(22)19(10)24-7-15(12-4-5-12)17(23)9-24/h6,8,11-12,15,17H,2-5,7,9,23H2,1H3,(H,27,28)/t15-,17-/m1/s1

InChIKey

AJMZGFPXKPITST-NVXWUHKLSA-N

Compound name

8-[(3S,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-cyclopropyl-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]+	386.18746	191.7
[M+Na]+	408.16940	200.2
[M-H]-	384.17290	199.3
[M+NH4]+	403.21400	192.7
[M+K]+	424.14334	192.4
[M+H-H2O]+	368.17744	185.0
[M+HCOO]-	430.17838	204.5
[M+CH3COO]-	444.19403	198.2
[M+Na-2H]-	406.15485	186.1
[M]+	385.17963	193.4
[M]-	385.18073	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.18746

191.7

[M+Na]+

408.16940

200.2

[M-H]-

384.17290

199.3

[M+NH4]+

403.21400

192.7

[M+K]+

424.14334

192.4

[M+H-H2O]+

368.17744

185.0

[M+HCOO]-

430.17838

204.5

[M+CH3COO]-

444.19403

198.2

[M+Na-2H]-

406.15485

186.1

[M]+

385.17963

193.4

[M]-

385.18073

193.4

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

Chembl335425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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