CID 22347110

330786-25-9

Structural Information

Molecular Formula
C22H21N5O
SMILES
C1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)
InChIKey
GMJUPMONHWAZCP-UHFFFAOYSA-N
Compound name
1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

91
Patents

371.17462 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.18190 185.9
[M+Na]+ 394.16384 194.1
[M-H]- 370.16734 194.9
[M+NH4]+ 389.20844 195.9
[M+K]+ 410.13778 186.7
[M+H-H2O]+ 354.17188 173.8
[M+HCOO]- 416.17282 205.1
[M+CH3COO]- 430.18847 195.4
[M+Na-2H]- 392.14929 187.0
[M]+ 371.17407 184.9
[M]- 371.17517 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe