PubChemLite - Chembl416317 (C20H21F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)[C@H](C(F)(F)F)N

InChI

InChI=1S/C20H21F4N3O3/c1-9-15-12(10-2-3-10)6-13(19(29)30)18(28)27(15)8-14(21)16(9)26-5-4-11(7-26)17(25)20(22,23)24/h6,8,10-11,17H,2-5,7,25H2,1H3,(H,29,30)/t11-,17+/m0/s1

InChIKey

OLTAEWBIFKSPJW-APPDUMDISA-N

Compound name

8-[(3S)-3-[(1R)-1-amino-2,2,2-trifluoroethyl]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	191.3
[M+Na]+	450.14114	201.0
[M-H]-	426.14464	193.4
[M+NH4]+	445.18574	195.9
[M+K]+	466.11508	192.7
[M+H-H2O]+	410.14918	180.9
[M+HCOO]-	472.15012	201.0
[M+CH3COO]-	486.16577	231.0
[M+Na-2H]-	448.12659	186.5
[M]+	427.15137	187.8
[M]-	427.15247	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15920

191.3

[M+Na]+

450.14114

201.0

[M-H]-

426.14464

193.4

[M+NH4]+

445.18574

195.9

[M+K]+

466.11508

192.7

[M+H-H2O]+

410.14918

180.9

[M+HCOO]-

472.15012

201.0

[M+CH3COO]-

486.16577

231.0

[M+Na-2H]-

448.12659

186.5

[M]+

427.15137

187.8

[M]-

427.15247

187.8

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

Chembl416317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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