CID 16683914

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

Structural Information

Molecular Formula
C27H41N5O4S
SMILES
C1[C@@H](O[C@@H](S1)COC(=O)CCCCCNCCCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C27H41N5O4S/c28-23-14-18-32(27(34)31-23)24-21-37-26(36-24)20-35-25(33)13-7-4-10-16-29-15-8-1-2-9-17-30-19-22-11-5-3-6-12-22/h3,5-6,11-12,14,18,24,26,29-30H,1-2,4,7-10,13,15-17,19-21H2,(H2,28,31,34)/t24-,26+/m1/s1
InChIKey
RLJMISWGIGRRLJ-RSXGOPAZSA-N
Compound name
[(2S,5R)-5-(4-amino-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

531.2879 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.29518 226.4
[M+Na]+ 554.27712 226.3
[M-H]- 530.28062 231.6
[M+NH4]+ 549.32172 228.5
[M+K]+ 570.25106 221.0
[M+H-H2O]+ 514.28516 214.5
[M+HCOO]- 576.28610 240.0
[M+CH3COO]- 590.30175 251.1
[M+Na-2H]- 552.26257 223.3
[M]+ 531.28735 230.6
[M]- 531.28845 230.6
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.