PubChemLite - Chembl310618 (C26H27N7OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C(C2=C(ON=C2C)C)N3CCN(CC3)C4=NC=NC5=C4C=NN5C6=CC=CC=C6

InChI

InChI=1S/C26H27N7OS/c1-17-9-14-35-24(17)23(22-18(2)30-34-19(22)3)31-10-12-32(13-11-31)25-21-15-29-33(26(21)28-16-27-25)20-7-5-4-6-8-20/h4-9,14-16,23H,10-13H2,1-3H3

InChIKey

FWKSKOOTTWTYRF-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole

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]+	486.20705	212.2
[M+Na]+	508.18899	223.7
[M-H]-	484.19249	223.7
[M+NH4]+	503.23359	216.4
[M+K]+	524.16293	216.9
[M+H-H2O]+	468.19703	202.2
[M+HCOO]-	530.19797	222.2
[M+CH3COO]-	544.21362	220.5
[M+Na-2H]-	506.17444	204.4
[M]+	485.19922	217.5
[M]-	485.20032	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20705

212.2

[M+Na]+

508.18899

223.7

[M-H]-

484.19249

223.7

[M+NH4]+

503.23359

216.4

[M+K]+

524.16293

216.9

[M+H-H2O]+

468.19703

202.2

[M+HCOO]-

530.19797

222.2

[M+CH3COO]-

544.21362

220.5

[M+Na-2H]-

506.17444

204.4

[M]+

485.19922

217.5

[M]-

485.20032

217.5

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

Chembl310618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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