PubChemLite - Tbu(sate) dda (C24H36N5O7PS2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C=C[C@@H](O1)N2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C24H36N5O7PS2/c1-23(2,3)21(30)38-11-9-33-37(32,34-10-12-39-22(31)24(4,5)6)35-13-16-7-8-17(36-16)29-15-28-18-19(25)26-14-27-20(18)29/h7-8,14-17H,9-13H2,1-6H3,(H2,25,26,27)/t16-,17+/m0/s1

InChIKey

RDZMANPYESQCDU-DLBZAZTESA-N

Compound name

S-[2-[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 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]+	602.18668	237.9
[M+Na]+	624.16862	240.4
[M-H]-	600.17212	239.6
[M+NH4]+	619.21322	239.4
[M+K]+	640.14256	240.4
[M+H-H2O]+	584.17666	229.2
[M+HCOO]-	646.17760	246.0
[M+CH3COO]-	660.19325	253.6
[M+Na-2H]-	622.15407	236.3
[M]+	601.17885	249.4
[M]-	601.17995	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.18668

237.9

[M+Na]+

624.16862

240.4

[M-H]-

600.17212

239.6

[M+NH4]+

619.21322

239.4

[M+K]+

640.14256

240.4

[M+H-H2O]+

584.17666

229.2

[M+HCOO]-

646.17760

246.0

[M+CH3COO]-

660.19325

253.6

[M+Na-2H]-

622.15407

236.3

[M]+

601.17885

249.4

[M]-

601.17995

249.4

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

Tbu(sate) dda

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe