CID 481864

[s-[1r*,2s*(2s*,3r*)]]-n,n-[(1,1-dimethylethoxy)carbonyl]-n-[2-hydroxy-3-[[2-hydroxy-4-phenyl-3-[[n-[(phenylmethoxy)carbonyl]-l-valyl]amino]butyl]amino]-1-(phenylmethyl)propyl]-l-asparacinamide

Structural Information

Molecular Formula
C42H58N6O9
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](CC(=O)N)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C42H58N6O9/c1-27(2)37(48-40(54)56-26-30-19-13-8-14-20-30)39(53)46-32(22-29-17-11-7-12-18-29)35(50)25-44-24-34(49)31(21-28-15-9-6-10-16-28)45-38(52)33(23-36(43)51)47-41(55)57-42(3,4)5/h6-20,27,31-35,37,44,49-50H,21-26H2,1-5H3,(H2,43,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)/t31-,32-,33-,34+,35+,37-/m0/s1
InChIKey
ASYFRGGIJAOEDY-IELROROPSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.4265 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.43378 271.5
[M+Na]+ 813.41572 273.9
[M-H]- 789.41922 276.9
[M+NH4]+ 808.46032 275.5
[M+K]+ 829.38966 266.6
[M+H-H2O]+ 773.42376 247.8
[M+HCOO]- 835.42470 276.0
[M+CH3COO]- 849.44035 305.9
[M+Na-2H]- 811.40117 307.8
[M]+ 790.42595 314.8
[M]- 790.42705 314.8
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.