CID 453547

N-[5(s)-[(tert-butoxycarbonyl)amino]-4(s)-(tert-butyldimethylsiloxy)-6-phenyl-2(r)-(phenylmethyl)hexanoyl]valine methyl ester

Structural Information

Molecular Formula
C35H55N3O5Si
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C35H55N3O5Si/c1-24(2)30(31(36)39)38-32(40)27(21-25-17-13-11-14-18-25)23-29(43-44(9,10)35(6,7)8)28(22-26-19-15-12-16-20-26)37-33(41)42-34(3,4)5/h11-20,24,27-30H,21-23H2,1-10H3,(H2,36,39)(H,37,41)(H,38,40)/t27-,28+,29+,30+/m1/s1
InChIKey
IJJOCHJGVPDCSG-RYTSNQFKSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.3911 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.39838 250.2
[M+Na]+ 648.38032 243.9
[M-H]- 624.38382 252.9
[M+NH4]+ 643.42492 231.3
[M+K]+ 664.35426 245.1
[M+H-H2O]+ 608.38836 241.2
[M+HCOO]- 670.38930 218.4
[M+CH3COO]- 684.40495 273.3
[M+Na-2H]- 646.36577 243.9
[M]+ 625.39055 252.1
[M]- 625.39165 252.1
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.