CID 16683908

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

Structural Information

Molecular Formula
C34H45N5O5S
SMILES
C1[C@@H](O[C@@H](S1)COC(=O)CCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)NC(=O)CCCCCNCC4=CC=CC=C4
InChI
InChI=1S/C34H45N5O5S/c40-30(17-9-3-11-20-35-23-27-13-5-1-6-14-27)37-29-19-22-39(34(42)38-29)31-26-45-33(44-31)25-43-32(41)18-10-4-12-21-36-24-28-15-7-2-8-16-28/h1-2,5-8,13-16,19,22,31,33,35-36H,3-4,9-12,17-18,20-21,23-26H2,(H,37,38,40,42)/t31-,33+/m1/s1
InChIKey
LAGKDTYBKBDRJI-VTIYRKAUSA-N
Compound name
[(2S,5R)-5-[4-[6-(benzylamino)hexanoylamino]-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl 6-(benzylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.31415 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.32143 249.7
[M+Na]+ 658.30337 247.2
[M-H]- 634.30687 257.7
[M+NH4]+ 653.34797 246.7
[M+K]+ 674.27731 241.8
[M+H-H2O]+ 618.31141 236.4
[M+HCOO]- 680.31235 262.1
[M+CH3COO]- 694.32800 269.1
[M+Na-2H]- 656.28882 246.4
[M]+ 635.31360 254.3
[M]- 635.31470 254.3
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.