CID 472307

(4s)-5-[[(1s)-1-benzyl-2-methoxy-2-oxo-ethyl]-hydroxy-amino]-4-[[(2s)-2-[[(3s)-3-(tert-butoxycarbonylamino)-2-oxo-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C39H48N4O10
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N([C@@H](CC3=CC=CC=C3)C(=O)OC)O
InChI
InChI=1S/C39H48N4O10/c1-39(2,3)53-38(50)42-30(22-26-14-8-5-9-15-26)33(44)25-40-31(23-27-16-10-6-11-17-27)35(47)41-29(20-21-34(45)46)36(48)43(51)32(37(49)52-4)24-28-18-12-7-13-19-28/h5-19,29-32,40,51H,20-25H2,1-4H3,(H,41,47)(H,42,50)(H,45,46)/t29-,30-,31-,32-/m0/s1
InChIKey
UULXZAXZPFORPA-YDPTYEFTSA-N
Compound name
(4S)-5-[hydroxy-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.33704 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.34432 258.1
[M+Na]+ 755.32626 261.5
[M-H]- 731.32976 263.5
[M+NH4]+ 750.37086 249.6
[M+K]+ 771.30020 251.1
[M+H-H2O]+ 715.33430 253.5
[M+HCOO]- 777.33524 227.6
[M+CH3COO]- 791.35089 291.0
[M+Na-2H]- 753.31171 289.7
[M]+ 732.33649 297.8
[M]- 732.33759 297.8
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.