PubChemLite - Brn 4613534 (C28H35N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1CCCCC1)N2C(=NC3=CC=CC=C3C2=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C28H35N3O5/c1-18(2)15-22(28(33)30-13-9-6-10-14-30)31-26(29-21-12-8-7-11-20(21)27(31)32)19-16-23(34-3)25(36-5)24(17-19)35-4/h7-8,11-12,16-18,22H,6,9-10,13-15H2,1-5H3

InChIKey

FKMBXCMXAWKJNE-UHFFFAOYSA-N

Compound name

3-(4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

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]+	494.26494	222.4
[M+Na]+	516.24688	226.1
[M-H]-	492.25038	227.7
[M+NH4]+	511.29148	225.4
[M+K]+	532.22082	222.0
[M+H-H2O]+	476.25492	209.2
[M+HCOO]-	538.25586	232.3
[M+CH3COO]-	552.27151	244.4
[M+Na-2H]-	514.23233	218.5
[M]+	493.25711	225.1
[M]-	493.25821	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.26494

222.4

[M+Na]+

516.24688

226.1

[M-H]-

492.25038

227.7

[M+NH4]+

511.29148

225.4

[M+K]+

532.22082

222.0

[M+H-H2O]+

476.25492

209.2

[M+HCOO]-

538.25586

232.3

[M+CH3COO]-

552.27151

244.4

[M+Na-2H]-

514.23233

218.5

[M]+

493.25711

225.1

[M]-

493.25821

225.1

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

Brn 4613534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe