Amg 333 (C20H12F5N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)/t16-/m0/s1

InChIKey

QEBYISWYMFIXOZ-INIZCTEOSA-N

Compound name

6-[[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]carbamoyl]pyridine-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]+	454.082076	199.2
[M+Na]+	476.064018	206.5
[M-H]-	452.067524	199.0
[M+NH4]+	471.108623	203.3
[M+K]+	492.037958	200.7
[M+H-H2O]+	436.072060	184.2
[M+HCOO]-	498.073001	210.6
[M+CH3COO]-	512.088651	230.6
[M+Na-2H]-	474.049466	198.7
[M]+	453.07425142	194.0
[M]-	453.07534858	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.082076

199.2

[M+Na]+

476.064018

206.5

[M-H]-

452.067524

199.0

[M+NH4]+

471.108623

203.3

[M+K]+

492.037958

200.7

[M+H-H2O]+

436.072060

184.2

[M+HCOO]-

498.073001

210.6

[M+CH3COO]-

512.088651

230.6

[M+Na-2H]-

474.049466

198.7

[M]+

453.07425142

194.0

[M]-

453.07534858

194.0

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

Amg 333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe