CID 16683918

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

Structural Information

Molecular Formula
C37H57N5O8S
SMILES
CC(C)(C)OC(=O)N(CCCCCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCCCCC(=O)NC2=NC(=O)N(C=C2)[C@H]3CS[C@H](O3)CO
InChI
InChI=1S/C37H57N5O8S/c1-36(2,3)49-34(46)40(21-14-7-8-15-23-41(35(47)50-37(4,5)6)25-28-17-11-9-12-18-28)22-16-10-13-19-30(44)38-29-20-24-42(33(45)39-29)31-27-51-32(26-43)48-31/h9,11-12,17-18,20,24,31-32,43H,7-8,10,13-16,19,21-23,25-27H2,1-6H3,(H,38,39,44,45)/t31-,32+/m1/s1
InChIKey
RWFXCSGKVLQUJI-ZWXJPIIXSA-N
Compound name
tert-butyl N-benzyl-N-[6-[[6-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.39276 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.40004 275.9
[M+Na]+ 754.38198 269.9
[M-H]- 730.38548 282.0
[M+NH4]+ 749.42658 270.1
[M+K]+ 770.35592 271.0
[M+H-H2O]+ 714.39002 264.9
[M+HCOO]- 776.39096 282.2
[M+CH3COO]- 790.40661 289.0
[M+Na-2H]- 752.36743 271.7
[M]+ 731.39221 286.2
[M]- 731.39331 286.2
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.