CID 16683909

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

Structural Information

Molecular Formula
C42H63N7O5S
SMILES
C1[C@@H](O[C@H](S1)COC(=O)CCCCCNCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)NC(=O)CCCCCNCCCCNCC4=CC=CC=C4
InChI
InChI=1S/C42H63N7O5S/c50-38(21-9-3-11-24-43-26-13-15-28-45-31-35-17-5-1-6-18-35)47-37-23-30-49(42(52)48-37)39-34-55-41(54-39)33-53-40(51)22-10-4-12-25-44-27-14-16-29-46-32-36-19-7-2-8-20-36/h1-2,5-8,17-20,23,30,39,41,43-46H,3-4,9-16,21-22,24-29,31-34H2,(H,47,48,50,52)/t39-,41-/m1/s1
InChIKey
XEVZXMPYEVOOKC-BTMCNDDJSA-N
Compound name
[(2R,5R)-5-[4-[6-[4-(benzylamino)butylamino]hexanoylamino]-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl 6-[4-(benzylamino)butylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.4611 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.46838 274.3
[M+Na]+ 800.45032 266.0
[M-H]- 776.45382 280.3
[M+NH4]+ 795.49492 264.8
[M+K]+ 816.42426 260.4
[M+H-H2O]+ 760.45836 259.3
[M+HCOO]- 822.45930 286.1
[M+CH3COO]- 836.47495 300.8
[M+Na-2H]- 798.43577 271.5
[M]+ 777.46055 279.9
[M]- 777.46165 279.9
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.