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	219.2
[M+Na]+	565.12399	230.0
[M-H]-	541.12749	225.9
[M+NH4]+	560.16859	217.4
[M+K]+	581.09793	219.1
[M+H-H2O]+	525.13203	208.8
[M+HCOO]-	587.13297	227.0
[M+CH3COO]-	601.14862	224.6
[M+Na-2H]-	563.10944	214.9
[M]+	542.13422	220.6
[M]-	542.13532	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.14205

219.2

[M+Na]+

565.12399

230.0

[M-H]-

541.12749

225.9

[M+NH4]+

560.16859

217.4

[M+K]+

581.09793

219.1

[M+H-H2O]+

525.13203

208.8

[M+HCOO]-

587.13297

227.0

[M+CH3COO]-

601.14862

224.6

[M+Na-2H]-

563.10944

214.9

[M]+

542.13422

220.6

[M]-

542.13532

220.6

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