PubChemLite - Bis(tbusate)3tcmp (C22H36N3O8PS3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N

InChI

InChI=1S/C22H36N3O8PS3/c1-21(2,3)18(26)35-11-9-30-34(29,31-10-12-36-19(27)22(4,5)6)32-13-17-33-16(14-37-17)25-8-7-15(23)24-20(25)28/h7-8,16-17H,9-14H2,1-6H3,(H2,23,24,28)/t16-,17+/m1/s1

InChIKey

QKZSNWVRRVXZCF-SJORKVTESA-N

Compound name

S-[2-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-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]+	598.14748	229.8
[M+Na]+	620.12942	229.4
[M-H]-	596.13292	229.9
[M+NH4]+	615.17402	230.7
[M+K]+	636.10336	227.1
[M+H-H2O]+	580.13746	220.2
[M+HCOO]-	642.13840	233.2
[M+CH3COO]-	656.15405	250.8
[M+Na-2H]-	618.11487	228.8
[M]+	597.13965	237.0
[M]-	597.14075	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.14748

229.8

[M+Na]+

620.12942

229.4

[M-H]-

596.13292

229.9

[M+NH4]+

615.17402

230.7

[M+K]+

636.10336

227.1

[M+H-H2O]+

580.13746

220.2

[M+HCOO]-

642.13840

233.2

[M+CH3COO]-

656.15405

250.8

[M+Na-2H]-

618.11487

228.8

[M]+

597.13965

237.0

[M]-

597.14075

237.0

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

Bis(tbusate)3tcmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe