PubChemLite - Chembl132716 (C20H21F4N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21F4N3O3/c1-10-16-13(11-2-3-11)6-14(19(29)30)18(28)27(16)8-15(21)17(10)26-5-4-12(7-26)25-9-20(22,23)24/h6,8,11-12,25H,2-5,7,9H2,1H3,(H,29,30)/t12-/m0/s1

InChIKey

MEMSRXGUYYACBM-LBPRGKRZSA-N

Compound name

1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]quinolizine-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	192.9
[M+Na]+	450.14114	202.9
[M-H]-	426.14464	195.4
[M+NH4]+	445.18574	197.8
[M+K]+	466.11508	194.3
[M+H-H2O]+	410.14918	182.1
[M+HCOO]-	472.15012	204.1
[M+CH3COO]-	486.16577	230.5
[M+Na-2H]-	448.12659	189.8
[M]+	427.15137	190.8
[M]-	427.15247	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15920

192.9

[M+Na]+

450.14114

202.9

[M-H]-

426.14464

195.4

[M+NH4]+

445.18574

197.8

[M+K]+

466.11508

194.3

[M+H-H2O]+

410.14918

182.1

[M+HCOO]-

472.15012

204.1

[M+CH3COO]-

486.16577

230.5

[M+Na-2H]-

448.12659

189.8

[M]+

427.15137

190.8

[M]-

427.15247

190.8

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

Chembl132716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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