PubChemLite - Nsc685796 (C26H28BrN5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OCC2C(CC(O2)N3C=NC4=C3N=C(N=C4N(C)C)Br)OC5=CC=C(C=C5)C

InChI

InChI=1S/C26H28BrN5O3/c1-16-5-9-18(10-6-16)33-14-21-20(34-19-11-7-17(2)8-12-19)13-22(35-21)32-15-28-23-24(31(3)4)29-26(27)30-25(23)32/h5-12,15,20-22H,13-14H2,1-4H3

InChIKey

UFVKUBPGGMJFAB-UHFFFAOYSA-N

Compound name

2-bromo-N,N-dimethyl-9-[4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]purin-6-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]+	538.14488	222.0
[M+Na]+	560.12682	232.4
[M-H]-	536.13032	235.7
[M+NH4]+	555.17142	229.7
[M+K]+	576.10076	222.3
[M+H-H2O]+	520.13486	217.4
[M+HCOO]-	582.13580	237.9
[M+CH3COO]-	596.15145	232.0
[M+Na-2H]-	558.11227	220.2
[M]+	537.13705	246.4
[M]-	537.13815	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.14488

222.0

[M+Na]+

560.12682

232.4

[M-H]-

536.13032

235.7

[M+NH4]+

555.17142

229.7

[M+K]+

576.10076

222.3

[M+H-H2O]+

520.13486

217.4

[M+HCOO]-

582.13580

237.9

[M+CH3COO]-

596.15145

232.0

[M+Na-2H]-

558.11227

220.2

[M]+

537.13705

246.4

[M]-

537.13815

246.4

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

Nsc685796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe