PubChemLite - Chembl336998 (C21H26FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26FN3O4/c1-12-18-15(13-3-4-13)9-16(21(27)28)20(26)25(18)11-17(22)19(12)24-7-5-14(10-24)23-6-8-29-2/h9,11,13-14,23H,3-8,10H2,1-2H3,(H,27,28)/t14-/m0/s1

InChIKey

DZIGJEGEZKMYCO-AWEZNQCLSA-N

Compound name

1-cyclopropyl-7-fluoro-8-[(3S)-3-(2-methoxyethylamino)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]+	404.19801	194.9
[M+Na]+	426.17995	203.9
[M-H]-	402.18345	201.0
[M+NH4]+	421.22455	200.8
[M+K]+	442.15389	196.5
[M+H-H2O]+	386.18799	185.9
[M+HCOO]-	448.18893	210.5
[M+CH3COO]-	462.20458	228.0
[M+Na-2H]-	424.16540	191.8
[M]+	403.19018	198.2
[M]-	403.19128	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.19801

194.9

[M+Na]+

426.17995

203.9

[M-H]-

402.18345

201.0

[M+NH4]+

421.22455

200.8

[M+K]+

442.15389

196.5

[M+H-H2O]+

386.18799

185.9

[M+HCOO]-

448.18893

210.5

[M+CH3COO]-

462.20458

228.0

[M+Na-2H]-

424.16540

191.8

[M]+

403.19018

198.2

[M]-

403.19128

198.2

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

Chembl336998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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