CID 481816

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

Structural Information

Molecular Formula
C36H47N5O8
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](C(=O)N)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C36H47N5O8/c1-36(2,3)49-35(47)40-28(20-25-15-9-5-10-16-25)30(43)22-38-21-29(42)27(19-24-13-7-4-8-14-24)39-33(45)31(32(37)44)41-34(46)48-23-26-17-11-6-12-18-26/h4-18,27-31,38,42-43H,19-23H2,1-3H3,(H2,37,44)(H,39,45)(H,40,47)(H,41,46)/t27-,28-,29+,30+,31-/m0/s1
InChIKey
AFWHWOWDYCLHDZ-ALQXIODZSA-N
Compound name
benzyl N-[(2S)-1-amino-3-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1,3-dioxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.34247 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.34975 254.0
[M+Na]+ 700.33169 244.0
[M-H]- 676.33519 256.9
[M+NH4]+ 695.37629 247.7
[M+K]+ 716.30563 247.1
[M+H-H2O]+ 660.33973 242.3
[M+HCOO]- 722.34067 265.5
[M+CH3COO]- 736.35632 282.0
[M+Na-2H]- 698.31714 283.1
[M]+ 677.34192 289.5
[M]- 677.34302 289.5
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.