PubChemLite - Pf-4181366 (C24H27N7O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCCC4)C(=O)N2)CC5=CC6=NC=CN=C6C=C5

InChI

InChI=1S/C24H27N7O/c1-15-12-30(13-16-6-7-20-21(10-16)26-9-8-25-20)14-19(15)22-28-23-18(24(32)29-22)11-27-31(23)17-4-2-3-5-17/h6-11,15,17,19H,2-5,12-14H2,1H3,(H,28,29,32)/t15-,19-/m1/s1

InChIKey

SNCRCEGCQVMUBS-DNVCBOLYSA-N

Compound name

1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[3,4-d]pyrimidin-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]+	430.23500	202.8
[M+Na]+	452.21694	217.2
[M+NH4]+	447.26154	208.5
[M+K]+	468.19088	215.6
[M-H]-	428.22044	206.9
[M+Na-2H]-	450.20239	208.8
[M]+	429.22717	205.9
[M]-	429.22827	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.23500

202.8

[M+Na]+

452.21694

217.2

[M+NH4]+

447.26154

208.5

[M+K]+

468.19088

215.6

[M-H]-

428.22044

206.9

[M+Na-2H]-

450.20239

208.8

[M]+

429.22717

205.9

[M]-

429.22827

205.9

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

Pf-4181366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe