PubChemLite - Schembl8576055 (C19H21FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC[C@@H]4CO

InChI

InChI=1S/C19H21FN2O4/c1-10-16-13(11-4-5-11)7-14(19(25)26)18(24)22(16)8-15(20)17(10)21-6-2-3-12(21)9-23/h7-8,11-12,23H,2-6,9H2,1H3,(H,25,26)/t12-/m1/s1

InChIKey

MMNGWOICADFDAE-GFCCVEGCSA-N

Compound name

1-cyclopropyl-7-fluoro-8-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-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]+	361.15581	183.3
[M+Na]+	383.13775	193.8
[M-H]-	359.14125	188.6
[M+NH4]+	378.18235	190.6
[M+K]+	399.11169	186.1
[M+H-H2O]+	343.14579	175.1
[M+HCOO]-	405.14673	197.2
[M+CH3COO]-	419.16238	215.3
[M+Na-2H]-	381.12320	180.1
[M]+	360.14798	184.9
[M]-	360.14908	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.15581

183.3

[M+Na]+

383.13775

193.8

[M-H]-

359.14125

188.6

[M+NH4]+

378.18235

190.6

[M+K]+

399.11169

186.1

[M+H-H2O]+

343.14579

175.1

[M+HCOO]-

405.14673

197.2

[M+CH3COO]-

419.16238

215.3

[M+Na-2H]-

381.12320

180.1

[M]+

360.14798

184.9

[M]-

360.14908

184.9

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

Schembl8576055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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