CID 481070

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

Structural Information

Molecular Formula
C36H57N5O7S
SMILES
CC(C)(C)OC(=O)N(CCCCCCOC[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/C36H57N5O7S/c1-35(2,3)47-33(43)39(21-14-10-15-22-40(34(44)48-36(4,5)6)25-28-17-11-9-12-18-28)20-13-7-8-16-24-45-26-31-46-30(27-49-31)41-23-19-29(37)38-32(41)42/h9,11-12,17-19,23,30-31H,7-8,10,13-16,20-22,24-27H2,1-6H3,(H2,37,38,42)/t30-,31+/m1/s1
InChIKey
GPYBTPHZLVIXEB-JSOSNVBQSA-N
Compound name
tert-butyl N-[6-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy]hexyl]-N-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.3979 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.40518 272.8
[M+Na]+ 726.38712 268.3
[M-H]- 702.39062 279.8
[M+NH4]+ 721.43172 268.8
[M+K]+ 742.36106 268.7
[M+H-H2O]+ 686.39516 261.2
[M+HCOO]- 748.39610 280.9
[M+CH3COO]- 762.41175 286.2
[M+Na-2H]- 724.37257 268.3
[M]+ 703.39735 283.6
[M]- 703.39845 283.6
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.