CID 481066

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

Structural Information

Molecular Formula
C35H53N5O8S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N)CCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C35H53N5O8S/c1-34(2,3)47-32(43)38(20-13-14-21-39(33(44)48-35(4,5)6)23-26-15-9-7-10-16-26)19-12-8-11-17-29(41)45-24-30-46-28(25-49-30)40-22-18-27(36)37-31(40)42/h7,9-10,15-16,18,22,28,30H,8,11-14,17,19-21,23-25H2,1-6H3,(H2,36,37,42)/t28-,30+/m1/s1
InChIKey
YXLGTXLIMZFQFT-DGPALRBDSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.3615 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.36878 269.4
[M+Na]+ 726.35072 264.9
[M-H]- 702.35422 276.8
[M+NH4]+ 721.39532 265.2
[M+K]+ 742.32466 266.6
[M+H-H2O]+ 686.35876 258.4
[M+HCOO]- 748.35970 277.2
[M+CH3COO]- 762.37535 285.2
[M+Na-2H]- 724.33617 265.2
[M]+ 703.36095 280.0
[M]- 703.36205 280.0
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.