PubChemLite - Dtxsid00152997 (C25H37N6O9PS)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3C2N=C(NC3=O)N)COP(=O)(NCC4=CC=CC=C4)OCCSC(=O)C(C)(C)CO)O)O

InChI

InChI=1S/C25H37N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16-19,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)/t16-,17?,18-,19?,21-,25-,41?/m1/s1

InChIKey

LNDSBAZRNUBGQB-QSGRHXCHSA-N

Compound name

S-[2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

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]+	629.21528	228.9
[M+Na]+	651.19722	235.5
[M-H]-	627.20072	222.9
[M+NH4]+	646.24182	229.8
[M+K]+	667.17116	230.0
[M+H-H2O]+	611.20526	212.6
[M+HCOO]-	673.20620	231.6
[M+CH3COO]-	687.22185	258.8
[M+Na-2H]-	649.18267	231.6
[M]+	628.20745	237.5
[M]-	628.20855	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.21528

228.9

[M+Na]+

651.19722

235.5

[M-H]-

627.20072

222.9

[M+NH4]+

646.24182

229.8

[M+K]+

667.17116

230.0

[M+H-H2O]+

611.20526

212.6

[M+HCOO]-

673.20620

231.6

[M+CH3COO]-

687.22185

258.8

[M+Na-2H]-

649.18267

231.6

[M]+

628.20745

237.5

[M]-

628.20855

237.5

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

Dtxsid00152997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe