CID 481069

(+/-)-4-amino-1-[2-(n-benzyl- 6-aminohexanoyloxymethyl)-1,3-oxathiolan-5-yl]-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C21H28N4O4S
SMILES
C1[C@@H](O[C@@H](S1)COC(=O)CCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C21H28N4O4S/c22-17-10-12-25(21(27)24-17)18-15-30-20(29-18)14-28-19(26)9-5-2-6-11-23-13-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,18,20,23H,2,5-6,9,11,13-15H2,(H2,22,24,27)/t18-,20+/m1/s1
InChIKey
CTHVLWGMAIHJBW-QUCCMNQESA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-(benzylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.18314 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.19042 201.7
[M+Na]+ 455.17236 205.5
[M-H]- 431.17586 208.2
[M+NH4]+ 450.21696 208.3
[M+K]+ 471.14630 201.1
[M+H-H2O]+ 415.18040 191.3
[M+HCOO]- 477.18134 216.3
[M+CH3COO]- 491.19699 228.5
[M+Na-2H]- 453.15781 199.9
[M]+ 432.18259 204.7
[M]- 432.18369 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.