CID 16683913

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

Structural Information

Molecular Formula
C26H39N5O4S
SMILES
C1[C@@H](O[C@@H](S1)COC(=O)CCCCCNCCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C26H39N5O4S/c27-22-13-17-31(26(33)30-22)23-20-36-25(35-23)19-34-24(32)12-6-2-7-14-28-15-8-3-9-16-29-18-21-10-4-1-5-11-21/h1,4-5,10-11,13,17,23,25,28-29H,2-3,6-9,12,14-16,18-20H2,(H2,27,30,33)/t23-,25+/m1/s1
InChIKey
BUPJKNAEZATCLS-NOZRDPDXSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[5-(benzylamino)pentylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.2723 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.27958 222.6
[M+Na]+ 540.26152 222.9
[M-H]- 516.26502 228.0
[M+NH4]+ 535.30612 225.2
[M+K]+ 556.23546 217.8
[M+H-H2O]+ 500.26956 210.9
[M+HCOO]- 562.27050 236.5
[M+CH3COO]- 576.28615 248.2
[M+Na-2H]- 538.24697 219.8
[M]+ 517.27175 226.5
[M]- 517.27285 226.5
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.