CID 16683912

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

Structural Information

Molecular Formula
C25H37N5O4S
SMILES
C1[C@@H](O[C@@H](S1)COC(=O)CCCCCNCCCCNCC2=CC=CC=C2)N3C=CC(=NC3=O)N
InChI
InChI=1S/C25H37N5O4S/c26-21-12-16-30(25(32)29-21)22-19-35-24(34-22)18-33-23(31)11-5-2-6-13-27-14-7-8-15-28-17-20-9-3-1-4-10-20/h1,3-4,9-10,12,16,22,24,27-28H,2,5-8,11,13-15,17-19H2,(H2,26,29,32)/t22-,24+/m1/s1
InChIKey
GELKIDJLDJBSRS-VWNXMTODSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[4-(benzylamino)butylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.25662 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.26390 218.7
[M+Na]+ 526.24584 219.6
[M-H]- 502.24934 224.3
[M+NH4]+ 521.29044 222.0
[M+K]+ 542.21978 214.6
[M+H-H2O]+ 486.25388 207.2
[M+HCOO]- 548.25482 232.9
[M+CH3COO]- 562.27047 245.4
[M+Na-2H]- 524.23129 216.4
[M]+ 503.25607 222.3
[M]- 503.25717 222.3
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.