PubChemLite - Ficonalkib (C29H39N7O3S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC3=C2CCN3)NC4=C(C=C(C=C4)N5CCC(CC5)N(C)C)OC

InChI

InChI=1S/C29H39N7O3S/c1-19(2)40(37,38)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)39-5)36-16-13-20(14-17-36)35(3)4/h6-11,18-20H,12-17H2,1-5H3,(H3,30,31,32,33,34)

InChIKey

LDTJJGGYLQQRSP-UHFFFAOYSA-N

Compound name

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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]+	566.29078	230.5
[M+Na]+	588.27272	232.3
[M-H]-	564.27622	237.9
[M+NH4]+	583.31732	230.8
[M+K]+	604.24666	226.5
[M+H-H2O]+	548.28076	219.1
[M+HCOO]-	610.28170	237.4
[M+CH3COO]-	624.29735	234.1
[M+Na-2H]-	586.25817	229.7
[M]+	565.28295	229.5
[M]-	565.28405	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.29078

230.5

[M+Na]+

588.27272

232.3

[M-H]-

564.27622

237.9

[M+NH4]+

583.31732

230.8

[M+K]+

604.24666

226.5

[M+H-H2O]+

548.28076

219.1

[M+HCOO]-

610.28170

237.4

[M+CH3COO]-

624.29735

234.1

[M+Na-2H]-

586.25817

229.7

[M]+

565.28295

229.5

[M]-

565.28405

229.5

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

Ficonalkib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe