PubChemLite - Hc-5404 (C24H24F2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)[C@@H](C2=CC(=CC(=C2)F)F)O)C3=CC(=C(N=C3)N)C(=O)NC(C)C

InChI

InChI=1S/C24H24F2N4O3/c1-12(2)29-23(32)20-9-15(11-28-22(20)27)19-5-4-18(6-13(19)3)30-24(33)21(31)14-7-16(25)10-17(26)8-14/h4-12,21,31H,1-3H3,(H2,27,28)(H,29,32)(H,30,33)/t21-/m1/s1

InChIKey

BRIWRAFDHZTJPE-OAQYLSRUSA-N

Compound name

2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-propan-2-ylpyridine-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]+	455.18892	210.5
[M+Na]+	477.17086	215.5
[M-H]-	453.17436	215.1
[M+NH4]+	472.21546	215.8
[M+K]+	493.14480	210.5
[M+H-H2O]+	437.17890	198.2
[M+HCOO]-	499.17984	227.0
[M+CH3COO]-	513.19549	243.1
[M+Na-2H]-	475.15631	205.9
[M]+	454.18109	206.8
[M]-	454.18219	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.18892

210.5

[M+Na]+

477.17086

215.5

[M-H]-

453.17436

215.1

[M+NH4]+

472.21546

215.8

[M+K]+

493.14480

210.5

[M+H-H2O]+

437.17890

198.2

[M+HCOO]-

499.17984

227.0

[M+CH3COO]-

513.19549

243.1

[M+Na-2H]-

475.15631

205.9

[M]+

454.18109

206.8

[M]-

454.18219

206.8

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

Hc-5404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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