PubChemLite - Schembl5821064 (C26H37N7O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCCCC3)NC4=CC=C(C=C4)N5CCOCC5

InChI

InChI=1S/C26H37N7O2S/c1-36-26-28-23(27-21-5-7-22(8-6-21)31-15-17-35-18-16-31)19-24(29-26)32-13-11-30(12-14-32)20-25(34)33-9-3-2-4-10-33/h5-8,19H,2-4,9-18,20H2,1H3,(H,27,28,29)

InChIKey

WZMPJPPUGIPBEJ-UHFFFAOYSA-N

Compound name

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone

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]+	512.28023	221.8
[M+Na]+	534.26217	221.2
[M-H]-	510.26567	226.3
[M+NH4]+	529.30677	216.9
[M+K]+	550.23611	214.1
[M+H-H2O]+	494.27021	206.2
[M+HCOO]-	556.27115	220.3
[M+CH3COO]-	570.28680	223.0
[M+Na-2H]-	532.24762	217.5
[M]+	511.27240	212.3
[M]-	511.27350	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.28023

221.8

[M+Na]+

534.26217

221.2

[M-H]-

510.26567

226.3

[M+NH4]+

529.30677

216.9

[M+K]+

550.23611

214.1

[M+H-H2O]+

494.27021

206.2

[M+HCOO]-

556.27115

220.3

[M+CH3COO]-

570.28680

223.0

[M+Na-2H]-

532.24762

217.5

[M]+

511.27240

212.3

[M]-

511.27350

212.3

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

Schembl5821064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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