PubChemLite - Fosalvudine tidoxil (C35H64FN2O8PS)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCSCC(COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)F)OCCCCCCCCCC

InChI

InChI=1S/C35H64FN2O8PS/c1-4-6-8-10-12-14-15-17-19-21-23-48-28-30(43-22-20-18-16-13-11-9-7-5-2)26-44-47(41,42)45-27-32-31(36)24-33(46-32)38-25-29(3)34(39)37-35(38)40/h25,30-33H,4-24,26-28H2,1-3H3,(H,41,42)(H,37,39,40)/t30?,31-,32+,33+/m0/s1

InChIKey

JHXLLEDIXXOJQD-WELGVCPWSA-N

Compound name

(2-decoxy-3-dodecylsulfanylpropyl) [(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

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]+	723.41778	263.7
[M+Na]+	745.39972	270.7
[M-H]-	721.40322	253.5
[M+NH4]+	740.44432	267.7
[M+K]+	761.37366	265.6
[M+H-H2O]+	705.40776	262.4
[M+HCOO]-	767.40870	283.8
[M+CH3COO]-	781.42435	278.2
[M+Na-2H]-	743.38517	263.3
[M]+	722.40995	263.8
[M]-	722.41105	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.41778

263.7

[M+Na]+

745.39972

270.7

[M-H]-

721.40322

253.5

[M+NH4]+

740.44432

267.7

[M+K]+

761.37366

265.6

[M+H-H2O]+

705.40776

262.4

[M+HCOO]-

767.40870

283.8

[M+CH3COO]-

781.42435

278.2

[M+Na-2H]-

743.38517

263.3

[M]+

722.40995

263.8

[M]-

722.41105

263.8

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

Fosalvudine tidoxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe