PubChemLite - Chembl1180315 (C17H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CC(CF)(CF)N1C=C(C(=O)C2=CC(=C(N=C21)N3CC[C@@H](C3)N)F)C(=O)O

InChI

InChI=1S/C17H19F3N4O3/c1-17(7-18,8-19)24-6-11(16(26)27)13(25)10-4-12(20)15(22-14(10)24)23-3-2-9(21)5-23/h4,6,9H,2-3,5,7-8,21H2,1H3,(H,26,27)/t9-/m0/s1

InChIKey

QCQKSVFWXDEQBI-VIFPVBQESA-N

Compound name

7-[(3S)-3-aminopyrrolidin-1-yl]-1-(1,3-difluoro-2-methylpropan-2-yl)-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]+	385.14821	188.9
[M+Na]+	407.13015	197.9
[M-H]-	383.13365	187.7
[M+NH4]+	402.17475	198.5
[M+K]+	423.10409	191.8
[M+H-H2O]+	367.13819	178.0
[M+HCOO]-	429.13913	199.8
[M+CH3COO]-	443.15478	220.9
[M+Na-2H]-	405.11560	186.9
[M]+	384.14038	184.7
[M]-	384.14148	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.14821

188.9

[M+Na]+

407.13015

197.9

[M-H]-

383.13365

187.7

[M+NH4]+

402.17475

198.5

[M+K]+

423.10409

191.8

[M+H-H2O]+

367.13819

178.0

[M+HCOO]-

429.13913

199.8

[M+CH3COO]-

443.15478

220.9

[M+Na-2H]-

405.11560

186.9

[M]+

384.14038

184.7

[M]-

384.14148

184.7

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

Chembl1180315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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