PubChemLite - Chembl134575 (C20H21F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)(CN)C(F)(F)F

InChI

InChI=1S/C20H21F4N3O3/c1-10-15-12(11-2-3-11)6-13(18(29)30)17(28)27(15)7-14(21)16(10)26-5-4-19(8-25,9-26)20(22,23)24/h6-7,11H,2-5,8-9,25H2,1H3,(H,29,30)

InChIKey

DUJZHWAIAPRENU-UHFFFAOYSA-N

Compound name

8-[3-(aminomethyl)-3-(trifluoromethyl)pyrrolidin-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]+	428.15920	192.6
[M+Na]+	450.14114	203.5
[M-H]-	426.14464	194.9
[M+NH4]+	445.18574	199.3
[M+K]+	466.11508	195.6
[M+H-H2O]+	410.14918	182.9
[M+HCOO]-	472.15012	202.8
[M+CH3COO]-	486.16577	229.6
[M+Na-2H]-	448.12659	189.9
[M]+	427.15137	190.1
[M]-	427.15247	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15920

192.6

[M+Na]+

450.14114

203.5

[M-H]-

426.14464

194.9

[M+NH4]+

445.18574

199.3

[M+K]+

466.11508

195.6

[M+H-H2O]+

410.14918

182.9

[M+HCOO]-

472.15012

202.8

[M+CH3COO]-

486.16577

229.6

[M+Na-2H]-

448.12659

189.9

[M]+

427.15137

190.1

[M]-

427.15247

190.1

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

Chembl134575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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