CID 16683922

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

Structural Information

Molecular Formula
C27H41N5O4S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=CC(=NC2=O)NC(=O)CCCCCNCCCCCCNCC3=CC=CC=C3
InChI
InChI=1S/C27H41N5O4S/c33-20-26-36-25(21-37-26)32-18-14-23(31-27(32)35)30-24(34)13-7-4-10-16-28-15-8-1-2-9-17-29-19-22-11-5-3-6-12-22/h3,5-6,11-12,14,18,25-26,28-29,33H,1-2,4,7-10,13,15-17,19-21H2,(H,30,31,34,35)/t25-,26+/m1/s1
InChIKey
WIWOIGGLXABVNF-FTJBHMTQSA-N
Compound name
6-[6-(benzylamino)hexylamino]-N-[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.2879 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.29518 225.3
[M+Na]+ 554.27712 224.7
[M-H]- 530.28062 229.6
[M+NH4]+ 549.32172 226.9
[M+K]+ 570.25106 219.0
[M+H-H2O]+ 514.28516 213.7
[M+HCOO]- 576.28610 238.0
[M+CH3COO]- 590.30175 249.5
[M+Na-2H]- 552.26257 222.9
[M]+ 531.28735 228.7
[M]- 531.28845 228.7
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.