Ribociclib (C23H30N8O)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5

InChI

InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)

InChIKey

RHXHGRAEPCAFML-UHFFFAOYSA-N

Compound name

7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

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]+	435.261546	200.6
[M+Na]+	457.243488	203.9
[M-H]-	433.246994	206.6
[M+NH4]+	452.288093	204.9
[M+K]+	473.217428	197.5
[M+H-H2O]+	417.251530	187.1
[M+HCOO]-	479.252471	212.5
[M+CH3COO]-	493.268121	206.2
[M+Na-2H]-	455.228936	198.5
[M]+	434.25372142	195.5
[M]-	434.25481858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.261546

200.6

[M+Na]+

457.243488

203.9

[M-H]-

433.246994

206.6

[M+NH4]+

452.288093

204.9

[M+K]+

473.217428

197.5

[M+H-H2O]+

417.251530

187.1

[M+HCOO]-

479.252471

212.5

[M+CH3COO]-

493.268121

206.2

[M+Na-2H]-

455.228936

198.5

[M]+

434.25372142

195.5

[M]-

434.25481858

195.5

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

Ribociclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe