CID 481849

[1s-[[1r*[1r*,2s*(2s*,3r*)]]]-[2-[[3-[[3[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]-2-oxo-1-phenylethyl]-carbamic acid, phenylmethyl ester

Structural Information

Molecular Formula
C41H50N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C41H50N4O7/c1-41(2,3)52-40(50)44-34(25-30-18-10-5-11-19-30)36(47)27-42-26-35(46)33(24-29-16-8-4-9-17-29)43-38(48)37(32-22-14-7-15-23-32)45-39(49)51-28-31-20-12-6-13-21-31/h4-23,33-37,42,46-47H,24-28H2,1-3H3,(H,43,48)(H,44,50)(H,45,49)/t33-,34-,35+,36+,37-/m0/s1
InChIKey
CZBWYXVQTUJSFK-NSDPJUTJSA-N
Compound name
benzyl N-[(1S)-2-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.3679 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.37518 261.5
[M+Na]+ 733.35712 251.0
[M-H]- 709.36062 267.1
[M+NH4]+ 728.40172 253.7
[M+K]+ 749.33106 251.9
[M+H-H2O]+ 693.36516 248.6
[M+HCOO]- 755.36610 272.3
[M+CH3COO]- 769.38175 284.0
[M+Na-2H]- 731.34257 257.7
[M]+ 710.36735 259.6
[M]- 710.36845 259.6
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.