PubChemLite - Apg-2449 (C33H42ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2=CCN(CC2)C3CCOCC3)OC(C)C)NC4=NC=C(C(=N4)NC5=CC=CC=C5S(=O)(=O)C(C)C)Cl

InChI

InChI=1S/C33H42ClN5O4S/c1-21(2)43-30-19-26(24-10-14-39(15-11-24)25-12-16-42-17-13-25)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-8-6-7-9-31(28)44(40,41)22(3)4/h6-10,18-22,25H,11-17H2,1-5H3,(H2,35,36,37,38)

InChIKey

YWPHBSHEGTZPNS-UHFFFAOYSA-N

Compound name

5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

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]+	640.27188	250.6
[M+Na]+	662.25382	251.9
[M-H]-	638.25732	260.7
[M+NH4]+	657.29842	245.8
[M+K]+	678.22776	246.4
[M+H-H2O]+	622.26186	237.0
[M+HCOO]-	684.26280	250.5
[M+CH3COO]-	698.27845	270.3
[M+Na-2H]-	660.23927	247.0
[M]+	639.26405	251.7
[M]-	639.26515	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.27188

250.6

[M+Na]+

662.25382

251.9

[M-H]-

638.25732

260.7

[M+NH4]+

657.29842

245.8

[M+K]+

678.22776

246.4

[M+H-H2O]+

622.26186

237.0

[M+HCOO]-

684.26280

250.5

[M+CH3COO]-

698.27845

270.3

[M+Na-2H]-

660.23927

247.0

[M]+

639.26405

251.7

[M]-

639.26515

251.7

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

Apg-2449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe