PubChemLite - Schembl5823053 (C23H33N7O3S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCCO)NC3=CC=C(C=C3)N4CCOCC4

InChI

InChI=1S/C23H33N7O3S/c1-34-23-26-20(25-18-2-4-19(5-3-18)29-11-14-33-15-12-29)16-21(27-23)30-9-7-28(8-10-30)17-22(32)24-6-13-31/h2-5,16,31H,6-15,17H2,1H3,(H,24,32)(H,25,26,27)

InChIKey

FTKSBJJQUWVJHO-UHFFFAOYSA-N

Compound name

N-(2-hydroxyethyl)-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-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]+	488.24385	213.5
[M+Na]+	510.22579	214.4
[M-H]-	486.22929	216.7
[M+NH4]+	505.27039	210.9
[M+K]+	526.19973	208.0
[M+H-H2O]+	470.23383	200.2
[M+HCOO]-	532.23477	217.1
[M+CH3COO]-	546.25042	216.4
[M+Na-2H]-	508.21124	212.5
[M]+	487.23602	208.5
[M]-	487.23712	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.24385

213.5

[M+Na]+

510.22579

214.4

[M-H]-

486.22929

216.7

[M+NH4]+

505.27039

210.9

[M+K]+

526.19973

208.0

[M+H-H2O]+

470.23383

200.2

[M+HCOO]-

532.23477

217.1

[M+CH3COO]-

546.25042

216.4

[M+Na-2H]-

508.21124

212.5

[M]+

487.23602

208.5

[M]-

487.23712

208.5

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

Schembl5823053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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