CID 462267

.alpha.5-(2-n-tert-butoxycarbonyl)-ethylamido-2',3'-dideoxy-5'-benzyloxymethyl-3'-thiauridine

Structural Information

Molecular Formula
C23H28N4O8S
SMILES
CC(C)(C)OC(=O)NCCNC(=O)C1=CN(C(=O)NC1=O)[C@@H]2CS[C@H](O2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H28N4O8S/c1-23(2,3)35-22(32)25-10-9-24-18(28)15-11-27(21(31)26-19(15)29)16-13-36-17(34-16)12-33-20(30)14-7-5-4-6-8-14/h4-8,11,16-17H,9-10,12-13H2,1-3H3,(H,24,28)(H,25,32)(H,26,29,31)/t16-,17-/m0/s1
InChIKey
VJMBUXDEZZDTIX-IRXDYDNUSA-N
Compound name
[(2S,5S)-5-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1628 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17008 219.8
[M+Na]+ 543.15202 221.9
[M-H]- 519.15552 226.0
[M+NH4]+ 538.19662 221.9
[M+K]+ 559.12596 220.4
[M+H-H2O]+ 503.16006 210.6
[M+HCOO]- 565.16100 230.4
[M+CH3COO]- 579.17665 241.4
[M+Na-2H]- 541.13747 218.2
[M]+ 520.16225 224.5
[M]- 520.16335 224.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.