CID 16683921

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

Structural Information

Molecular Formula
C26H39N5O4S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=CC(=NC2=O)NC(=O)CCCCCNCCCCCNCC3=CC=CC=C3
InChI
InChI=1S/C26H39N5O4S/c32-19-25-35-24(20-36-25)31-17-13-22(30-26(31)34)29-23(33)12-6-2-7-14-27-15-8-3-9-16-28-18-21-10-4-1-5-11-21/h1,4-5,10-11,13,17,24-25,27-28,32H,2-3,6-9,12,14-16,18-20H2,(H,29,30,33,34)/t24-,25+/m1/s1
InChIKey
IJVBKARVNTYGBJ-RPBOFIJWSA-N
Compound name
6-[5-(benzylamino)pentylamino]-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

517.2723 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.27958 221.5
[M+Na]+ 540.26152 221.4
[M-H]- 516.26502 226.0
[M+NH4]+ 535.30612 223.7
[M+K]+ 556.23546 215.8
[M+H-H2O]+ 500.26956 210.1
[M+HCOO]- 562.27050 234.5
[M+CH3COO]- 576.28615 246.6
[M+Na-2H]- 538.24697 219.5
[M]+ 517.27175 224.6
[M]- 517.27285 224.6
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.