PubChemLite - Pd-131112 (C19H22FN5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H]1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F)N

InChI

InChI=1S/C19H22FN5O4/c1-9(21)18(27)22-10-4-5-24(7-10)17-14(20)6-12-15(26)13(19(28)29)8-25(11-2-3-11)16(12)23-17/h6,8-11H,2-5,7,21H2,1H3,(H,22,27)(H,28,29)/t9-,10-/m0/s1

InChIKey

ZVZRDFTXNAZBOX-UWVGGRQHSA-N

Compound name

7-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-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]+	404.17288	193.2
[M+Na]+	426.15482	201.2
[M-H]-	402.15832	197.8
[M+NH4]+	421.19942	196.8
[M+K]+	442.12876	193.9
[M+H-H2O]+	386.16286	184.4
[M+HCOO]-	448.16380	207.2
[M+CH3COO]-	462.17945	229.3
[M+Na-2H]-	424.14027	189.6
[M]+	403.16505	192.8
[M]-	403.16615	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17288

193.2

[M+Na]+

426.15482

201.2

[M-H]-

402.15832

197.8

[M+NH4]+

421.19942

196.8

[M+K]+

442.12876

193.9

[M+H-H2O]+

386.16286

184.4

[M+HCOO]-

448.16380

207.2

[M+CH3COO]-

462.17945

229.3

[M+Na-2H]-

424.14027

189.6

[M]+

403.16505

192.8

[M]-

403.16615

192.8

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

Pd-131112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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