CID 481068

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

Structural Information

Molecular Formula
C37H57N5O8S
SMILES
CC(C)(C)OC(=O)N(CCCCCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCCCCC(=O)OC[C@H]2O[C@H](CS2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C37H57N5O8S/c1-36(2,3)49-34(45)40(21-14-7-8-15-23-41(35(46)50-37(4,5)6)25-28-17-11-9-12-18-28)22-16-10-13-19-31(43)47-26-32-48-30(27-51-32)42-24-20-29(38)39-33(42)44/h9,11-12,17-18,20,24,30,32H,7-8,10,13-16,19,21-23,25-27H2,1-6H3,(H2,38,39,44)/t30-,32+/m1/s1
InChIKey
MCXGUXGKAVKRDF-BHYZAODMSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.39276 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.40004 277.1
[M+Na]+ 754.38198 271.6
[M-H]- 730.38548 284.0
[M+NH4]+ 749.42658 271.7
[M+K]+ 770.35592 273.1
[M+H-H2O]+ 714.39002 265.8
[M+HCOO]- 776.39096 284.3
[M+CH3COO]- 790.40661 290.5
[M+Na-2H]- 752.36743 272.1
[M]+ 731.39221 288.2
[M]- 731.39331 288.2
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.