CID 481820

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

Structural Information

Molecular Formula
C35H54N4O7
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)OC(C)(C)C
InChI
InChI=1S/C35H54N4O7/c1-23(2)30(39-33(44)46-35(6,7)8)31(42)37-26(19-24-15-11-9-12-16-24)28(40)21-36-22-29(41)27(20-25-17-13-10-14-18-25)38-32(43)45-34(3,4)5/h9-18,23,26-30,36,40-41H,19-22H2,1-8H3,(H,37,42)(H,38,43)(H,39,44)/t26-,27-,28+,29+,30-/m0/s1
InChIKey
ZAZMLTCEBYTKCV-NODASKEBSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.39923 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.40651 254.0
[M+Na]+ 665.38845 240.1
[M-H]- 641.39195 238.1
[M+NH4]+ 660.43305 236.0
[M+K]+ 681.36239 248.3
[M+H-H2O]+ 625.39649 244.5
[M+HCOO]- 687.39743 218.7
[M+CH3COO]- 701.41308 275.7
[M+Na-2H]- 663.37390 247.2
[M]+ 642.39868 219.1
[M]- 642.39978 219.1
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.