PubChemLite - 117039-06-2 (C28H34N4O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SC(CN4CCCCCC4)CN5CCCC5=O

InChI

InChI=1S/C28H34N4O3S/c1-35-22-14-12-21(13-15-22)32-27(34)24-9-4-5-10-25(24)29-28(32)36-23(20-31-18-8-11-26(31)33)19-30-16-6-2-3-7-17-30/h4-5,9-10,12-15,23H,2-3,6-8,11,16-20H2,1H3

InChIKey

PCCQFXMQDQHCGT-UHFFFAOYSA-N

Compound name

2-[1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl-3-(4-methoxyphenyl)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]+	507.24245	225.9
[M+Na]+	529.22439	228.8
[M-H]-	505.22789	233.6
[M+NH4]+	524.26899	229.1
[M+K]+	545.19833	226.0
[M+H-H2O]+	489.23243	213.1
[M+HCOO]-	551.23337	231.4
[M+CH3COO]-	565.24902	230.1
[M+Na-2H]-	527.20984	219.4
[M]+	506.23462	222.2
[M]-	506.23572	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.24245

225.9

[M+Na]+

529.22439

228.8

[M-H]-

505.22789

233.6

[M+NH4]+

524.26899

229.1

[M+K]+

545.19833

226.0

[M+H-H2O]+

489.23243

213.1

[M+HCOO]-

551.23337

231.4

[M+CH3COO]-

565.24902

230.1

[M+Na-2H]-

527.20984

219.4

[M]+

506.23462

222.2

[M]-

506.23572

222.2

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

117039-06-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe