PubChemLite - Bay2413555 (C23H17F9N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(C(F)(F)F)(F)F)NC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)N3C[C@H]([C@@H](C3)O)O)C4=C(C=C(C=C4F)F)F

InChI

InChI=1S/C23H17F9N4O4/c1-8(22(28,29)23(30,31)32)33-21(40)11-5-36(17-12(25)2-9(24)3-13(17)26)19-10(18(11)39)4-14(27)20(34-19)35-6-15(37)16(38)7-35/h2-5,8,15-16,37-38H,6-7H2,1H3,(H,33,40)/t8-,15+,16+/m0/s1

InChIKey

VTFWALACVWFKNO-OCJYXSBASA-N

Compound name

7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-3,3,4,4,4-pentafluorobutan-2-yl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

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]+	585.11788	232.0
[M+Na]+	607.09982	242.3
[M-H]-	583.10332	227.1
[M+NH4]+	602.14442	233.1
[M+K]+	623.07376	234.2
[M+H-H2O]+	567.10786	216.3
[M+HCOO]-	629.10880	232.2
[M+CH3COO]-	643.12445	256.1
[M+Na-2H]-	605.08527	224.6
[M]+	584.11005	221.7
[M]-	584.11115	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.11788

232.0

[M+Na]+

607.09982

242.3

[M-H]-

583.10332

227.1

[M+NH4]+

602.14442

233.1

[M+K]+

623.07376

234.2

[M+H-H2O]+

567.10786

216.3

[M+HCOO]-

629.10880

232.2

[M+CH3COO]-

643.12445

256.1

[M+Na-2H]-

605.08527

224.6

[M]+

584.11005

221.7

[M]-

584.11115

221.7

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

Bay2413555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe