PubChemLite - Pd 138362 (C22H28FN3O4)

Structural Information

Molecular Formula

SMILES

CCNCC1CCN(C1)C2=C(C=C3C(=C2COC)N(C=C(C3=O)C(=O)O)C4CC4)F

InChI

InChI=1S/C22H28FN3O4/c1-3-24-9-13-6-7-25(10-13)20-17(12-30-2)19-15(8-18(20)23)21(27)16(22(28)29)11-26(19)14-4-5-14/h8,11,13-14,24H,3-7,9-10,12H2,1-2H3,(H,28,29)

InChIKey

CQCHKVBCQMVRSA-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-8-(methoxymethyl)-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]+	418.21368	198.9
[M+Na]+	440.19562	207.5
[M-H]-	416.19912	204.8
[M+NH4]+	435.24022	204.2
[M+K]+	456.16956	199.9
[M+H-H2O]+	400.20366	189.8
[M+HCOO]-	462.20460	214.2
[M+CH3COO]-	476.22025	230.8
[M+Na-2H]-	438.18107	195.4
[M]+	417.20585	202.5
[M]-	417.20695	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.21368

198.9

[M+Na]+

440.19562

207.5

[M-H]-

416.19912

204.8

[M+NH4]+

435.24022

204.2

[M+K]+

456.16956

199.9

[M+H-H2O]+

400.20366

189.8

[M+HCOO]-

462.20460

214.2

[M+CH3COO]-

476.22025

230.8

[M+Na-2H]-

438.18107

195.4

[M]+

417.20585

202.5

[M]-

417.20695

202.5

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

Pd 138362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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