PubChemLite - Schembl5820767 (C27H40N8O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCCN3CCCC3)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C27H40N8O2S/c1-38-27-30-24(29-22-4-6-23(7-5-22)34-16-18-37-19-17-34)20-25(31-27)35-14-12-33(13-15-35)21-26(36)28-8-11-32-9-2-3-10-32/h4-7,20H,2-3,8-19,21H2,1H3,(H,28,36)(H,29,30,31)

InChIKey

LCVOWQBXNYBWMN-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(2-pyrrolidin-1-ylethyl)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]+	541.30678	223.7
[M+Na]+	563.28872	222.9
[M-H]-	539.29222	229.4
[M+NH4]+	558.33332	219.7
[M+K]+	579.26266	216.3
[M+H-H2O]+	523.29676	209.5
[M+HCOO]-	585.29770	225.6
[M+CH3COO]-	599.31335	225.4
[M+Na-2H]-	561.27417	218.4
[M]+	540.29895	216.7
[M]-	540.30005	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.30678

223.7

[M+Na]+

563.28872

222.9

[M-H]-

539.29222

229.4

[M+NH4]+

558.33332

219.7

[M+K]+

579.26266

216.3

[M+H-H2O]+

523.29676

209.5

[M+HCOO]-

585.29770

225.6

[M+CH3COO]-

599.31335

225.4

[M+Na-2H]-

561.27417

218.4

[M]+

540.29895

216.7

[M]-

540.30005

216.7

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

Schembl5820767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe