PubChemLite - Chembl3827970 (C36H38ClN7OSi)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3C[C@H](C4=CN(N=C34)CC5=CC=CC=C5)CN6C=NC7=C6N=C(N=C7Cl)N

InChI

InChI=1S/C36H38ClN7OSi/c1-36(2,3)46(28-15-9-5-10-16-28,29-17-11-6-12-18-29)45-23-27-19-26(21-43-24-39-32-33(37)40-35(38)41-34(32)43)30-22-44(42-31(27)30)20-25-13-7-4-8-14-25/h4-18,22,24,26-27H,19-21,23H2,1-3H3,(H2,38,40,41)/t26-,27+/m0/s1

InChIKey

VSGJCPJLOHPTAS-RRPNLBNLSA-N

Compound name

9-[[(4R,6S)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl]-6-chloropurin-2-amine

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]+	648.26688	253.1
[M+Na]+	670.24882	259.1
[M-H]-	646.25232	263.8
[M+NH4]+	665.29342	253.2
[M+K]+	686.22276	249.9
[M+H-H2O]+	630.25686	238.8
[M+HCOO]-	692.25780	258.7
[M+CH3COO]-	706.27345	256.7
[M+Na-2H]-	668.23427	249.0
[M]+	647.25905	257.5
[M]-	647.26015	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.26688

253.1

[M+Na]+

670.24882

259.1

[M-H]-

646.25232

263.8

[M+NH4]+

665.29342

253.2

[M+K]+

686.22276

249.9

[M+H-H2O]+

630.25686

238.8

[M+HCOO]-

692.25780

258.7

[M+CH3COO]-

706.27345

256.7

[M+Na-2H]-

668.23427

249.0

[M]+

647.25905

257.5

[M]-

647.26015

257.5

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

Chembl3827970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe