CID 481067

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

Structural Information

Molecular Formula
C36H55N5O8S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N)CCCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C36H55N5O8S/c1-35(2,3)48-33(44)39(21-14-9-15-22-40(34(45)49-36(4,5)6)24-27-16-10-7-11-17-27)20-13-8-12-18-30(42)46-25-31-47-29(26-50-31)41-23-19-28(37)38-32(41)43/h7,10-11,16-17,19,23,29,31H,8-9,12-15,18,20-22,24-26H2,1-6H3,(H2,37,38,43)/t29-,31+/m1/s1
InChIKey
YZDLYSNRBZJBSD-VEEOACQBSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.37714 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.38442 273.2
[M+Na]+ 740.36636 268.3
[M-H]- 716.36986 280.4
[M+NH4]+ 735.41096 268.5
[M+K]+ 756.34030 269.8
[M+H-H2O]+ 700.37440 262.1
[M+HCOO]- 762.37534 280.8
[M+CH3COO]- 776.39099 287.9
[M+Na-2H]- 738.35181 268.7
[M]+ 717.37659 284.1
[M]- 717.37769 284.1
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.