PubChemLite - 5clc :bis(s-pivaloyl-2-thioethyl) beta-l-fddclcmp (C23H36ClFN3O8PS2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1[C@@H](C[C@H](O1)N2C=C(C(=NC2=O)N)Cl)F

InChI

InChI=1S/C23H36ClFN3O8PS2/c1-22(2,3)19(29)38-9-7-33-37(32,34-8-10-39-20(30)23(4,5)6)35-13-16-15(25)11-17(36-16)28-12-14(24)18(26)27-21(28)31/h12,15-17H,7-11,13H2,1-6H3,(H2,26,27,31)/t15-,16+,17+/m1/s1

InChIKey

FPTPFPPDLHPHMJ-IKGGRYGDSA-N

Compound name

S-[2-[[(2S,3R,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-fluorooxolan-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]+	632.14268	235.0
[M+Na]+	654.12462	236.9
[M-H]-	630.12812	236.3
[M+NH4]+	649.16922	236.2
[M+K]+	670.09856	235.1
[M+H-H2O]+	614.13266	225.7
[M+HCOO]-	676.13360	237.6
[M+CH3COO]-	690.14925	258.6
[M+Na-2H]-	652.11007	231.5
[M]+	631.13485	245.8
[M]-	631.13595	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.14268

235.0

[M+Na]+

654.12462

236.9

[M-H]-

630.12812

236.3

[M+NH4]+

649.16922

236.2

[M+K]+

670.09856

235.1

[M+H-H2O]+

614.13266

225.7

[M+HCOO]-

676.13360

237.6

[M+CH3COO]-

690.14925

258.6

[M+Na-2H]-

652.11007

231.5

[M]+

631.13485

245.8

[M]-

631.13595

245.8

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

5clc :bis(s-pivaloyl-2-thioethyl) beta-l-fddclcmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe