PubChemLite - Plx8394 (C25H21F3N6O3S)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CN=C(N=C5)C6CC6)F

InChI

InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1

InChIKey

YYACLQUDUDXAPA-MRXNPFEDSA-N

Compound name

(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

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]+	543.14205	220.3
[M+Na]+	565.12399	230.5
[M+NH4]+	560.16859	222.9
[M+K]+	581.09793	228.7
[M-H]-	541.12749	226.8
[M+Na-2H]-	563.10944	226.8
[M]+	542.13422	224.5
[M]-	542.13532	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.14205

220.3

[M+Na]+

565.12399

230.5

[M+NH4]+

560.16859

222.9

[M+K]+

581.09793

228.7

[M-H]-

541.12749

226.8

[M+Na-2H]-

563.10944

226.8

[M]+

542.13422

224.5

[M]-

542.13532

224.5

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

Plx8394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe