CID 481852

[s-(1s*,2s*)-n,n'[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]]bis[n,n-[[[[(1,1-dimethylethoxy)-carbonyl]amino]acetyl]-l-valinamide

Structural Information

Molecular Formula
C44H69N7O10
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)[C@H](C(C)C)NC(=O)CNC(=O)OC(C)(C)C)O)O)NC(=O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C44H69N7O10/c1-27(2)37(50-35(54)25-46-41(58)60-43(5,6)7)39(56)48-31(21-29-17-13-11-14-18-29)33(52)23-45-24-34(53)32(22-30-19-15-12-16-20-30)49-40(57)38(28(3)4)51-36(55)26-47-42(59)61-44(8,9)10/h11-20,27-28,31-34,37-38,45,52-53H,21-26H2,1-10H3,(H,46,58)(H,47,59)(H,48,56)(H,49,57)(H,50,54)(H,51,55)/t31-,32-,33+,34+,37-,38-/m0/s1
InChIKey
QWFKXTROCVCPPG-CUHIOPIPSA-N
Compound name
tert-butyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.5106 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.51788 277.1
[M+Na]+ 878.49982 277.3
[M-H]- 854.50332 283.4
[M+NH4]+ 873.54442 280.5
[M+K]+ 894.47376 269.7
[M+H-H2O]+ 838.50786 253.6
[M+HCOO]- 900.50880 280.8
[M+CH3COO]- 914.52445 319.8
[M+Na-2H]- 876.48527 317.0
[M]+ 855.51005 318.3
[M]- 855.51115 318.3
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.