PubChemLite - Pd141494 (C21H27FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C1CCN(C1)C2=C(C(=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)N)F)NC

InChI

InChI=1S/C21H27FN4O4/c1-10(24-2)11-6-7-25(8-11)18-15(22)16(23)14-17(20(18)30-3)26(12-4-5-12)9-13(19(14)27)21(28)29/h9-12,24H,4-8,23H2,1-3H3,(H,28,29)

InChIKey

PNYFDGBZUQOXJD-UHFFFAOYSA-N

Compound name

5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-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]+	419.20891	196.3
[M+Na]+	441.19085	204.9
[M-H]-	417.19435	202.3
[M+NH4]+	436.23545	201.2
[M+K]+	457.16479	197.7
[M+H-H2O]+	401.19889	188.0
[M+HCOO]-	463.19983	211.3
[M+CH3COO]-	477.21548	235.1
[M+Na-2H]-	439.17630	191.6
[M]+	418.20108	198.1
[M]-	418.20218	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20891

196.3

[M+Na]+

441.19085

204.9

[M-H]-

417.19435

202.3

[M+NH4]+

436.23545

201.2

[M+K]+

457.16479

197.7

[M+H-H2O]+

401.19889

188.0

[M+HCOO]-

463.19983

211.3

[M+CH3COO]-

477.21548

235.1

[M+Na-2H]-

439.17630

191.6

[M]+

418.20108

198.1

[M]-

418.20218

198.1

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

Pd141494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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