PubChemLite - Chembl1090356 (C33H29N7O2S)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=C(N=C5N4C=CS5)C6=CC(=CC=C6)NC(=O)CC7=CC=CC=C7

InChI

InChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37)

InChIKey

BFTPDUXUTFGDLP-UHFFFAOYSA-N

Compound name

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

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]+	588.21758	231.3
[M+Na]+	610.19952	247.8
[M+NH4]+	605.24412	237.2
[M+K]+	626.17346	240.7
[M-H]-	586.20302	243.5
[M+Na-2H]-	608.18497	243.7
[M]+	587.20975	237.6
[M]-	587.21085	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.21758

231.3

[M+Na]+

610.19952

247.8

[M+NH4]+

605.24412

237.2

[M+K]+

626.17346

240.7

[M-H]-

586.20302

243.5

[M+Na-2H]-

608.18497

243.7

[M]+

587.20975

237.6

[M]-

587.21085

237.6

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

Chembl1090356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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