CID 468816

2-(tert-butyldiphenylsilyloxymethyl)-5-[n4-(boc-ahppa-phe-leu-phe)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C64H79N7O10SSi
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3CS[C@H](O3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)C[C@@H]([C@H](CC7=CC=CC=C7)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C64H79N7O10SSi/c1-43(2)36-50(66-59(75)51(38-45-26-16-10-17-27-45)65-55(73)40-53(72)49(37-44-24-14-9-15-25-44)68-62(78)81-63(3,4)5)58(74)67-52(39-46-28-18-11-19-29-46)60(76)69-54-34-35-71(61(77)70-54)56-42-82-57(80-56)41-79-83(64(6,7)8,47-30-20-12-21-31-47)48-32-22-13-23-33-48/h9-35,43,49-53,56-57,72H,36-42H2,1-8H3,(H,65,73)(H,66,75)(H,67,74)(H,68,78)(H,69,70,76,77)/t49-,50-,51-,52-,53-,56+,57-/m0/s1
InChIKey
WHGLLFGCAKWIKK-MEUCELPDSA-N
Compound name
tert-butyl N-[(2S,3S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1165.5378 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1166.5451 314.7
[M+Na]+ 1188.5270 323.7
[M-H]- 1164.5305 323.2
[M+NH4]+ 1183.5716 321.2
[M+K]+ 1204.5010 311.1
[M+H-H2O]+ 1148.5351 289.6
[M+HCOO]- 1210.5360 320.7
[M+CH3COO]- 1224.5517 322.1
[M+Na-2H]- 1186.5125 344.3
[M]+ 1165.5373 368.1
[M]- 1165.5383 368.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.