PubChemLite - Etp-46321 (C20H27N9O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCN(CC1)CC2=CN3C=C(N=C(C3=N2)N4CCOCC4)C5=CN=C(N=C5)N

InChI

InChI=1S/C20H27N9O3S/c1-33(30,31)29-4-2-26(3-5-29)12-16-13-28-14-17(15-10-22-20(21)23-11-15)25-19(18(28)24-16)27-6-8-32-9-7-27/h10-11,13-14H,2-9,12H2,1H3,(H2,21,22,23)

InChIKey

OHKDVDMWRKFZRB-UHFFFAOYSA-N

Compound name

5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

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]+	474.20305	212.9
[M+Na]+	496.18499	220.6
[M-H]-	472.18849	216.6
[M+NH4]+	491.22959	211.0
[M+K]+	512.15893	213.3
[M+H-H2O]+	456.19303	200.9
[M+HCOO]-	518.19397	214.9
[M+CH3COO]-	532.20962	217.4
[M+Na-2H]-	494.17044	212.3
[M]+	473.19522	210.7
[M]-	473.19632	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.20305

212.9

[M+Na]+

496.18499

220.6

[M-H]-

472.18849

216.6

[M+NH4]+

491.22959

211.0

[M+K]+

512.15893

213.3

[M+H-H2O]+

456.19303

200.9

[M+HCOO]-

518.19397

214.9

[M+CH3COO]-

532.20962

217.4

[M+Na-2H]-

494.17044

212.3

[M]+

473.19522

210.7

[M]-

473.19632

210.7

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

Etp-46321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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