PubChemLite - Pki-179 (C25H28N8O3)

Structural Information

Molecular Formula

SMILES

C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6

InChI

InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)

InChIKey

WXUUCRLKXQMWRY-UHFFFAOYSA-N

Compound name

1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

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]+	489.23570	210.7
[M+Na]+	511.21764	212.4
[M-H]-	487.22114	217.4
[M+NH4]+	506.26224	207.7
[M+K]+	527.19158	207.3
[M+H-H2O]+	471.22568	195.0
[M+HCOO]-	533.22662	216.7
[M+CH3COO]-	547.24227	214.1
[M+Na-2H]-	509.20309	211.7
[M]+	488.22787	204.3
[M]-	488.22897	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.23570

210.7

[M+Na]+

511.21764

212.4

[M-H]-

487.22114

217.4

[M+NH4]+

506.26224

207.7

[M+K]+

527.19158

207.3

[M+H-H2O]+

471.22568

195.0

[M+HCOO]-

533.22662

216.7

[M+CH3COO]-

547.24227

214.1

[M+Na-2H]-

509.20309

211.7

[M]+

488.22787

204.3

[M]-

488.22897

204.3

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

Pki-179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe