PubChemLite - Jtk-853 (C28H23F7N6O4S2)

Structural Information

Molecular Formula

SMILES

C1CC1C2=NC=C3C(=N2)N=C(S3)N4CCN([C@H](C4)C(=O)NCC5=CC(=C(C=C5)OC(F)(F)F)F)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F

InChI

InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1

InChIKey

JQLOVYLALGSISI-HXUWFJFHSA-N

Compound name

(2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-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]+	705.11828	212.2
[M+Na]+	727.10022	214.3
[M+NH4]+	722.14482	211.0
[M+K]+	743.07416	213.3
[M-H]-	703.10372	211.1
[M+Na-2H]-	725.08567	214.4
[M]+	704.11045	212.6
[M]-	704.11155	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.11828

212.2

[M+Na]+

727.10022

214.3

[M+NH4]+

722.14482

211.0

[M+K]+

743.07416

213.3

[M-H]-

703.10372

211.1

[M+Na-2H]-

725.08567

214.4

[M]+

704.11045

212.6

[M]-

704.11155

212.6

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

Jtk-853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe