PubChemLite - Chembl197483 (C23H32N5O4P)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OP(=O)(OC2)COCCN3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C23H32N5O4P/c1-22(2,3)16-9-15-11-31-33(29,32-19(15)17(10-16)23(4,5)6)14-30-8-7-28-13-27-18-20(24)25-12-26-21(18)28/h9-10,12-13H,7-8,11,14H2,1-6H3,(H2,24,25,26)

InChIKey

SHYJAJVCEXLKIR-UHFFFAOYSA-N

Compound name

9-[2-[(6,8-ditert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)methoxy]ethyl]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]+	474.22646	225.1
[M+Na]+	496.20840	232.9
[M-H]-	472.21190	228.5
[M+NH4]+	491.25300	230.8
[M+K]+	512.18234	231.1
[M+H-H2O]+	456.21644	212.3
[M+HCOO]-	518.21738	240.0
[M+CH3COO]-	532.23303	240.0
[M+Na-2H]-	494.19385	226.4
[M]+	473.21863	231.2
[M]-	473.21973	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22646

225.1

[M+Na]+

496.20840

232.9

[M-H]-

472.21190

228.5

[M+NH4]+

491.25300

230.8

[M+K]+

512.18234

231.1

[M+H-H2O]+

456.21644

212.3

[M+HCOO]-

518.21738

240.0

[M+CH3COO]-

532.23303

240.0

[M+Na-2H]-

494.19385

226.4

[M]+

473.21863

231.2

[M]-

473.21973

231.2

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

Chembl197483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe