PubChemLite - T-0201 (C27H28BrN5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)CO

InChI

InChI=1S/C27H28BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)

InChIKey

YAWNVAQKVARTGQ-UHFFFAOYSA-N

Compound name

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide

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]+	614.10668	223.3
[M+Na]+	636.08862	231.1
[M-H]-	612.09212	231.6
[M+NH4]+	631.13322	223.5
[M+K]+	652.06256	217.7
[M+H-H2O]+	596.09666	218.0
[M+HCOO]-	658.09760	231.2
[M+CH3COO]-	672.11325	250.5
[M+Na-2H]-	634.07407	229.3
[M]+	613.09885	246.3
[M]-	613.09995	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.10668

223.3

[M+Na]+

636.08862

231.1

[M-H]-

612.09212

231.6

[M+NH4]+

631.13322

223.5

[M+K]+

652.06256

217.7

[M+H-H2O]+

596.09666

218.0

[M+HCOO]-

658.09760

231.2

[M+CH3COO]-

672.11325

250.5

[M+Na-2H]-

634.07407

229.3

[M]+

613.09885

246.3

[M]-

613.09995

246.3

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

T-0201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe