PubChemLite - Schembl1408837 (C25H28N8O4)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=NC(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=NC=C4)N5C6CC(C5COC6)O

InChI

InChI=1S/C25H28N8O4/c34-21-13-19-14-37-15-20(21)33(19)24-30-22(29-23(31-24)32-9-11-36-12-10-32)16-1-3-17(4-2-16)27-25(35)28-18-5-7-26-8-6-18/h1-8,19-21,34H,9-15H2,(H2,26,27,28,35)

InChIKey

KXIQRMIPXPVUID-UHFFFAOYSA-N

Compound name

1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-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]+	505.23064	214.0
[M+Na]+	527.21258	215.8
[M-H]-	503.21608	220.1
[M+NH4]+	522.25718	209.9
[M+K]+	543.18652	211.0
[M+H-H2O]+	487.22062	199.0
[M+HCOO]-	549.22156	218.8
[M+CH3COO]-	563.23721	217.0
[M+Na-2H]-	525.19803	214.3
[M]+	504.22281	207.9
[M]-	504.22391	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.23064

214.0

[M+Na]+

527.21258

215.8

[M-H]-

503.21608

220.1

[M+NH4]+

522.25718

209.9

[M+K]+

543.18652

211.0

[M+H-H2O]+

487.22062

199.0

[M+HCOO]-

549.22156

218.8

[M+CH3COO]-

563.23721

217.0

[M+Na-2H]-

525.19803

214.3

[M]+

504.22281

207.9

[M]-

504.22391

207.9

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

Schembl1408837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe