CID 16683910

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

Structural Information

Molecular Formula
C44H67N7O5S
SMILES
C1[C@H](O[C@@H](S1)COC(=O)CCCCCNCCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)NC(=O)CCCCCNCCCCCNCC4=CC=CC=C4
InChI
InChI=1S/C44H67N7O5S/c52-40(23-11-3-13-26-45-28-15-5-17-30-47-33-37-19-7-1-8-20-37)49-39-25-32-51(44(54)50-39)41-36-57-43(56-41)35-55-42(53)24-12-4-14-27-46-29-16-6-18-31-48-34-38-21-9-2-10-22-38/h1-2,7-10,19-22,25,32,41,43,45-48H,3-6,11-18,23-24,26-31,33-36H2,(H,49,50,52,54)/t41-,43-/m0/s1
InChIKey
XKECNBSZJZHMBG-LFCBDPIKSA-N
Compound name
[(2S,5S)-5-[4-[6-[5-(benzylamino)pentylamino]hexanoylamino]-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

805.49243 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.49971 280.7
[M+Na]+ 828.48165 271.4
[M-H]- 804.48515 286.2
[M+NH4]+ 823.52625 270.1
[M+K]+ 844.45559 265.6
[M+H-H2O]+ 788.48969 265.4
[M+HCOO]- 850.49063 291.8
[M+CH3COO]- 864.50628 305.9
[M+Na-2H]- 826.46710 277.2
[M]+ 805.49188 286.9
[M]- 805.49298 286.9
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.