PubChemLite - Chembl105210 (C19H22FN3O4)

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)OC)N

InChI

InChI=1S/C19H22FN3O4/c1-9-16-11(10-3-4-10)5-12(19(25)26)18(24)23(16)6-13(20)17(9)22-7-14(21)15(8-22)27-2/h5-6,10,14-15H,3-4,7-8,21H2,1-2H3,(H,25,26)/t14-,15-/m1/s1

InChIKey

OONBFUUKWHOVMZ-HUUCEWRRSA-N

Compound name

8-[(3R,4R)-3-amino-4-methoxypyrrolidin-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]+	376.16670	187.3
[M+Na]+	398.14864	198.1
[M-H]-	374.15214	193.7
[M+NH4]+	393.19324	194.4
[M+K]+	414.12258	190.7
[M+H-H2O]+	358.15668	179.1
[M+HCOO]-	420.15762	202.9
[M+CH3COO]-	434.17327	223.4
[M+Na-2H]-	396.13409	183.6
[M]+	375.15887	189.6
[M]-	375.15997	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.16670

187.3

[M+Na]+

398.14864

198.1

[M-H]-

374.15214

193.7

[M+NH4]+

393.19324

194.4

[M+K]+

414.12258

190.7

[M+H-H2O]+

358.15668

179.1

[M+HCOO]-

420.15762

202.9

[M+CH3COO]-

434.17327

223.4

[M+Na-2H]-

396.13409

183.6

[M]+

375.15887

189.6

[M]-

375.15997

189.6

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

Chembl105210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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