CID 16683919

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

Structural Information

Molecular Formula
C21H28N4O4S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=CC(=NC2=O)NC(=O)CCCCCNCC3=CC=CC=C3
InChI
InChI=1S/C21H28N4O4S/c26-14-20-29-19(15-30-20)25-12-10-17(24-21(25)28)23-18(27)9-5-2-6-11-22-13-16-7-3-1-4-8-16/h1,3-4,7-8,10,12,19-20,22,26H,2,5-6,9,11,13-15H2,(H,23,24,27,28)/t19-,20+/m1/s1
InChIKey
JRMJIFDXHPXJMQ-UXHICEINSA-N
Compound name
6-(benzylamino)-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

432.18314 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.19042 200.9
[M+Na]+ 455.17236 204.2
[M-H]- 431.17586 206.6
[M+NH4]+ 450.21696 207.1
[M+K]+ 471.14630 199.4
[M+H-H2O]+ 415.18040 190.8
[M+HCOO]- 477.18134 214.6
[M+CH3COO]- 491.19699 226.8
[M+Na-2H]- 453.15781 199.8
[M]+ 432.18259 203.1
[M]- 432.18369 203.1
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.