CID 16683911

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

Structural Information

Molecular Formula
C46H71N7O5S
SMILES
C1[C@@H](O[C@@H](S1)COC(=O)CCCCCNCCCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)NC(=O)CCCCCNCCCCCCNCC4=CC=CC=C4
InChI
InChI=1S/C46H71N7O5S/c54-42(25-13-7-19-30-47-28-15-1-3-17-32-49-35-39-21-9-5-10-22-39)51-41-27-34-53(46(56)52-41)43-38-59-45(58-43)37-57-44(55)26-14-8-20-31-48-29-16-2-4-18-33-50-36-40-23-11-6-12-24-40/h5-6,9-12,21-24,27,34,43,45,47-50H,1-4,7-8,13-20,25-26,28-33,35-38H2,(H,51,52,54,56)/t43-,45+/m1/s1
InChIKey
XYBKUVPFUTXVOG-WRAGFZGTSA-N
Compound name
[(2S,5R)-5-[4-[6-[6-(benzylamino)hexylamino]hexanoylamino]-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl 6-[6-(benzylamino)hexylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

833.52374 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.53102 287.0
[M+Na]+ 856.51296 276.7
[M-H]- 832.51646 292.0
[M+NH4]+ 851.55756 275.2
[M+K]+ 872.48690 270.7
[M+H-H2O]+ 816.52100 271.4
[M+HCOO]- 878.52194 297.4
[M+CH3COO]- 892.53759 311.1
[M+Na-2H]- 854.49841 282.8
[M]+ 833.52319 293.7
[M]- 833.52429 293.7
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.