CID 481822

[1s-[1r*,2s*(2s*,3r*)]-n-[3s-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)-propyl]-n,n-[(phenylmethoxy)carbonyl]-l-phenyl-alanyl]-l-valinamide

Structural Information

Molecular Formula
C47H61N5O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C47H61N5O8/c1-32(2)42(52-43(55)39(28-35-22-14-8-15-23-35)51-45(57)59-31-36-24-16-9-17-25-36)44(56)49-37(26-33-18-10-6-11-19-33)40(53)29-48-30-41(54)38(27-34-20-12-7-13-21-34)50-46(58)60-47(3,4)5/h6-25,32,37-42,48,53-54H,26-31H2,1-5H3,(H,49,56)(H,50,58)(H,51,57)(H,52,55)/t37-,38-,39-,40+,41+,42-/m0/s1
InChIKey
QARZISLKGXCICM-NCRKLPSZSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.452 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.45928 277.3
[M+Na]+ 846.44122 282.4
[M-H]- 822.44472 283.4
[M+NH4]+ 841.48582 282.2
[M+K]+ 862.41516 272.7
[M+H-H2O]+ 806.44926 252.8
[M+HCOO]- 868.45020 282.7
[M+CH3COO]- 882.46585 307.5
[M+Na-2H]- 844.42667 311.6
[M]+ 823.45145 323.5
[M]- 823.45255 323.5
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.