PubChemLite - Dtxsid001017373 (C27H36N6O2)

Structural Information

Molecular Formula

SMILES

CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C5=CC=CC=C5)OC)OC

InChI

InChI=1S/C27H36N6O2/c1-31-12-7-13-33(17-16-31)27-29-23-19-25(35-3)24(34-2)18-22(23)26(30-27)28-20-10-14-32(15-11-20)21-8-5-4-6-9-21/h4-6,8-9,18-20H,7,10-17H2,1-3H3,(H,28,29,30)

InChIKey

SLAFNCBTTNAGAV-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine

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]+	477.29726	225.1
[M+Na]+	499.27920	227.9
[M-H]-	475.28270	231.1
[M+NH4]+	494.32380	225.6
[M+K]+	515.25314	225.0
[M+H-H2O]+	459.28724	208.3
[M+HCOO]-	521.28818	232.8
[M+CH3COO]-	535.30383	228.5
[M+Na-2H]-	497.26465	223.7
[M]+	476.28943	217.4
[M]-	476.29053	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.29726

225.1

[M+Na]+

499.27920

227.9

[M-H]-

475.28270

231.1

[M+NH4]+

494.32380

225.6

[M+K]+

515.25314

225.0

[M+H-H2O]+

459.28724

208.3

[M+HCOO]-

521.28818

232.8

[M+CH3COO]-

535.30383

228.5

[M+Na-2H]-

497.26465

223.7

[M]+

476.28943

217.4

[M]-

476.29053

217.4

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

Dtxsid001017373

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe