PubChemLite - 5clu :bis(s-pivaloyl-2-thioethyl) beta-l-fddclump (C23H35ClFN2O9PS2)

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(=O)NC2=O)Cl)F

InChI

InChI=1S/C23H35ClFN2O9PS2/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)27-12-14(24)18(28)26-21(27)31/h12,15-17H,7-11,13H2,1-6H3,(H,26,28,31)/t15-,16+,17+/m1/s1

InChIKey

GDDGKDXLJUCJLO-IKGGRYGDSA-N

Compound name

S-[2-[[(2S,3R,5S)-5-(5-chloro-2,4-dioxopyrimidin-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]+	633.12673	232.0
[M+Na]+	655.10867	234.2
[M-H]-	631.11217	232.7
[M+NH4]+	650.15327	233.0
[M+K]+	671.08261	232.3
[M+H-H2O]+	615.11671	223.4
[M+HCOO]-	677.11765	233.3
[M+CH3COO]-	691.13330	253.2
[M+Na-2H]-	653.09412	228.8
[M]+	632.11890	243.5
[M]-	632.12000	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.12673

232.0

[M+Na]+

655.10867

234.2

[M-H]-

631.11217

232.7

[M+NH4]+

650.15327

233.0

[M+K]+

671.08261

232.3

[M+H-H2O]+

615.11671

223.4

[M+HCOO]-

677.11765

233.3

[M+CH3COO]-

691.13330

253.2

[M+Na-2H]-

653.09412

228.8

[M]+

632.11890

243.5

[M]-

632.12000

243.5

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

5clu :bis(s-pivaloyl-2-thioethyl) beta-l-fddclump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe