PubChemLite - Chembl5095034 (C24H30N6O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C2=CC=C(C=C2)C3=C(C4=NC=CN=C4C=N3)NC[C@@H]5CNCCO5

InChI

InChI=1S/C24H30N6O3S/c1-34(31,32)30-11-6-18(7-12-30)17-2-4-19(5-3-17)22-24(28-15-20-14-25-10-13-33-20)23-21(16-29-22)26-8-9-27-23/h2-5,8-9,16,18,20,25,28H,6-7,10-15H2,1H3/t20-/m0/s1

InChIKey

BRCHZKBUGSKTND-FQEVSTJZSA-N

Compound name

7-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]-N-[[(2S)-morpholin-2-yl]methyl]pyrido[3,4-b]pyrazin-8-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]+	483.21730	213.1
[M+Na]+	505.19924	216.4
[M-H]-	481.20274	217.1
[M+NH4]+	500.24384	211.6
[M+K]+	521.17318	209.1
[M+H-H2O]+	465.20728	199.9
[M+HCOO]-	527.20822	214.4
[M+CH3COO]-	541.22387	216.5
[M+Na-2H]-	503.18469	215.3
[M]+	482.20947	207.0
[M]-	482.21057	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.21730

213.1

[M+Na]+

505.19924

216.4

[M-H]-

481.20274

217.1

[M+NH4]+

500.24384

211.6

[M+K]+

521.17318

209.1

[M+H-H2O]+

465.20728

199.9

[M+HCOO]-

527.20822

214.4

[M+CH3COO]-

541.22387

216.5

[M+Na-2H]-

503.18469

215.3

[M]+

482.20947

207.0

[M]-

482.21057

207.0

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

Chembl5095034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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