PubChemLite - Ku-60019 (C30H33N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](O1)C)CC(=O)NC2=CC3=C(C=C2)SC4=C(C3)C=CC=C4C5=CC(=O)C=C(O5)N6CCOCC6

InChI

InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)/t19-,20+

InChIKey

SCELLOWTHJGVIC-BGYRXZFFSA-N

Compound name

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide

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]+	548.22138	231.3
[M+Na]+	570.20332	234.4
[M-H]-	546.20682	242.1
[M+NH4]+	565.24792	230.2
[M+K]+	586.17726	231.9
[M+H-H2O]+	530.21136	218.1
[M+HCOO]-	592.21230	233.3
[M+CH3COO]-	606.22795	235.4
[M+Na-2H]-	568.18877	229.5
[M]+	547.21355	229.7
[M]-	547.21465	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.22138

231.3

[M+Na]+

570.20332

234.4

[M-H]-

546.20682

242.1

[M+NH4]+

565.24792

230.2

[M+K]+

586.17726

231.9

[M+H-H2O]+

530.21136

218.1

[M+HCOO]-

592.21230

233.3

[M+CH3COO]-

606.22795

235.4

[M+Na-2H]-

568.18877

229.5

[M]+

547.21355

229.7

[M]-

547.21465

229.7

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

Ku-60019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe