PubChemLite - Pf-04447943 (C20H25N7O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5

InChI

InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1

InChIKey

IWXUVYOOUMLUTQ-CZUORRHYSA-N

Compound name

6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-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]+	396.21425	196.4
[M+Na]+	418.19619	204.0
[M-H]-	394.19969	200.7
[M+NH4]+	413.24079	199.8
[M+K]+	434.17013	197.1
[M+H-H2O]+	378.20423	183.0
[M+HCOO]-	440.20517	205.1
[M+CH3COO]-	454.22082	202.9
[M+Na-2H]-	416.18164	193.0
[M]+	395.20642	193.2
[M]-	395.20752	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.21425

196.4

[M+Na]+

418.19619

204.0

[M-H]-

394.19969

200.7

[M+NH4]+

413.24079

199.8

[M+K]+

434.17013

197.1

[M+H-H2O]+

378.20423

183.0

[M+HCOO]-

440.20517

205.1

[M+CH3COO]-

454.22082

202.9

[M+Na-2H]-

416.18164

193.0

[M]+

395.20642

193.2

[M]-

395.20752

193.2

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

Pf-04447943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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