CID 16683917

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

Structural Information

Molecular Formula
C36H55N5O8S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO)CCCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C36H55N5O8S/c1-35(2,3)48-33(45)39(21-14-9-15-22-40(34(46)49-36(4,5)6)24-27-16-10-7-11-17-27)20-13-8-12-18-29(43)37-28-19-23-41(32(44)38-28)30-26-50-31(25-42)47-30/h7,10-11,16-17,19,23,30-31,42H,8-9,12-15,18,20-22,24-26H2,1-6H3,(H,37,38,43,44)/t30-,31+/m1/s1
InChIKey
QNHINAYKCIGPFQ-JSOSNVBQSA-N
Compound name
tert-butyl N-benzyl-N-[5-[[6-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.37714 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.38442 272.1
[M+Na]+ 740.36636 266.6
[M-H]- 716.36986 278.4
[M+NH4]+ 735.41096 266.9
[M+K]+ 756.34030 267.8
[M+H-H2O]+ 700.37440 261.2
[M+HCOO]- 762.37534 278.8
[M+CH3COO]- 776.39099 286.4
[M+Na-2H]- 738.35181 268.3
[M]+ 717.37659 282.2
[M]- 717.37769 282.2
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.