PubChemLite - Chembl348374 (C17H23FN3O8PS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H23FN3O8PS2/c1-11(22)31-7-5-26-30(25,27-6-8-32-12(2)23)28-10-13-3-4-15(29-13)21-9-14(18)16(19)20-17(21)24/h3-4,9,13,15H,5-8,10H2,1-2H3,(H2,19,20,24)/t13-,15+/m1/s1

InChIKey

URXWYRCBQOJMTA-HIFRSBDPSA-N

Compound name

S-[2-[2-acetylsulfanylethoxy-[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

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]+	512.07210	205.7
[M+Na]+	534.05404	209.7
[M-H]-	510.05754	206.9
[M+NH4]+	529.09864	210.1
[M+K]+	550.02798	207.9
[M+H-H2O]+	494.06208	194.3
[M+HCOO]-	556.06302	218.5
[M+CH3COO]-	570.07867	237.5
[M+Na-2H]-	532.03949	201.0
[M]+	511.06427	214.8
[M]-	511.06537	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.07210

205.7

[M+Na]+

534.05404

209.7

[M-H]-

510.05754

206.9

[M+NH4]+

529.09864

210.1

[M+K]+

550.02798

207.9

[M+H-H2O]+

494.06208

194.3

[M+HCOO]-

556.06302

218.5

[M+CH3COO]-

570.07867

237.5

[M+Na-2H]-

532.03949

201.0

[M]+

511.06427

214.8

[M]-

511.06537

214.8

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

Chembl348374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe