PubChemLite - Chembl5798981 (C27H31FN6OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=O)N(C=C2C(C)C)C)C3=NC(=NC=C3F)NC4=NC=C(C=C4)C5CCN(CC5)C

InChI

InChI=1S/C27H31FN6OS/c1-15(2)19-14-34(5)26(35)22-16(3)24(36-25(19)22)23-20(28)13-30-27(32-23)31-21-7-6-18(12-29-21)17-8-10-33(4)11-9-17/h6-7,12-15,17H,8-11H2,1-5H3,(H,29,30,31,32)

InChIKey

HWPYFSDCAOEVMA-UHFFFAOYSA-N

Compound name

2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

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]+	507.23368	226.5
[M+Na]+	529.21562	236.4
[M-H]-	505.21912	233.3
[M+NH4]+	524.26022	229.8
[M+K]+	545.18956	226.5
[M+H-H2O]+	489.22366	213.6
[M+HCOO]-	551.22460	234.2
[M+CH3COO]-	565.24025	232.6
[M+Na-2H]-	527.20107	220.9
[M]+	506.22585	228.4
[M]-	506.22695	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23368

226.5

[M+Na]+

529.21562

236.4

[M-H]-

505.21912

233.3

[M+NH4]+

524.26022

229.8

[M+K]+

545.18956

226.5

[M+H-H2O]+

489.22366

213.6

[M+HCOO]-

551.22460

234.2

[M+CH3COO]-

565.24025

232.6

[M+Na-2H]-

527.20107

220.9

[M]+

506.22585

228.4

[M]-

506.22695

228.4

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

Chembl5798981

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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