CID 16683920

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

Structural Information

Molecular Formula
C25H37N5O4S
SMILES
C1[C@H](O[C@@H](S1)CO)N2C=CC(=NC2=O)NC(=O)CCCCCNCCCCNCC3=CC=CC=C3
InChI
InChI=1S/C25H37N5O4S/c31-18-24-34-23(19-35-24)30-16-12-21(29-25(30)33)28-22(32)11-5-2-6-13-26-14-7-8-15-27-17-20-9-3-1-4-10-20/h1,3-4,9-10,12,16,23-24,26-27,31H,2,5-8,11,13-15,17-19H2,(H,28,29,32,33)/t23-,24-/m0/s1
InChIKey
VATNRMRVSRUHFO-ZEQRLZLVSA-N
Compound name
6-[4-(benzylamino)butylamino]-N-[1-[(2S,5S)-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

503.25662 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.26390 217.7
[M+Na]+ 526.24584 218.1
[M-H]- 502.24934 222.4
[M+NH4]+ 521.29044 220.5
[M+K]+ 542.21978 212.6
[M+H-H2O]+ 486.25388 206.4
[M+HCOO]- 548.25482 231.0
[M+CH3COO]- 562.27047 243.8
[M+Na-2H]- 524.23129 216.1
[M]+ 503.25607 220.5
[M]- 503.25717 220.5
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.