CID 16683916

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

Structural Information

Molecular Formula
C35H53N5O8S
SMILES
CC(C)(C)OC(=O)N(CCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](O2)CO)CCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C35H53N5O8S/c1-34(2,3)47-32(44)38(20-13-14-21-39(33(45)48-35(4,5)6)23-26-15-9-7-10-16-26)19-12-8-11-17-28(42)36-27-18-22-40(31(43)37-27)29-25-49-30(24-41)46-29/h7,9-10,15-16,18,22,29-30,41H,8,11-14,17,19-21,23-25H2,1-6H3,(H,36,37,42,43)/t29-,30-/m0/s1
InChIKey
IAMUPFOZDOONFO-KYJUHHDHSA-N
Compound name
tert-butyl N-benzyl-N-[4-[[6-[[1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.3615 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.36878 268.2
[M+Na]+ 726.35072 263.3
[M-H]- 702.35422 274.8
[M+NH4]+ 721.39532 263.6
[M+K]+ 742.32466 264.6
[M+H-H2O]+ 686.35876 257.6
[M+HCOO]- 748.35970 275.3
[M+CH3COO]- 762.37535 283.7
[M+Na-2H]- 724.33617 264.8
[M]+ 703.36095 278.0
[M]- 703.36205 278.0
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.