PubChemLite - Db04673 (C26H27ClN6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H]1CN(CCN1C(=O)C2=NC=C(C=N2)C3=CC=NC=C3)S(=O)(=O)C4=CC5=C(N4)C=CC(=C5)Cl

InChI

InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1

InChIKey

JUUFKVAFKAKWRV-JOCHJYFZSA-N

Compound name

[(2R)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-methylpropyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone

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]+	539.16268	224.2
[M+Na]+	561.14462	231.8
[M-H]-	537.14812	229.2
[M+NH4]+	556.18922	224.2
[M+K]+	577.11856	222.9
[M+H-H2O]+	521.15266	212.6
[M+HCOO]-	583.15360	223.4
[M+CH3COO]-	597.16925	228.8
[M+Na-2H]-	559.13007	222.1
[M]+	538.15485	226.5
[M]-	538.15595	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16268

224.2

[M+Na]+

561.14462

231.8

[M-H]-

537.14812

229.2

[M+NH4]+

556.18922

224.2

[M+K]+

577.11856

222.9

[M+H-H2O]+

521.15266

212.6

[M+HCOO]-

583.15360

223.4

[M+CH3COO]-

597.16925

228.8

[M+Na-2H]-

559.13007

222.1

[M]+

538.15485

226.5

[M]-

538.15595

226.5

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

Db04673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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