CID 481815

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

Structural Information

Molecular Formula
C38H52N4O7
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)OCC3=CC=CC=C3
InChI
InChI=1S/C38H52N4O7/c1-26(2)34(42-36(46)48-25-29-19-13-8-14-20-29)35(45)40-30(21-27-15-9-6-10-16-27)32(43)23-39-24-33(44)31(22-28-17-11-7-12-18-28)41-37(47)49-38(3,4)5/h6-20,26,30-34,39,43-44H,21-25H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t30-,31-,32+,33+,34-/m0/s1
InChIKey
OCMTXJKCIMPUGO-WQKZBMBISA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.3836 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.39088 260.2
[M+Na]+ 699.37282 250.2
[M-H]- 675.37632 263.2
[M+NH4]+ 694.41742 254.6
[M+K]+ 715.34676 252.0
[M+H-H2O]+ 659.38086 248.6
[M+HCOO]- 721.38180 270.2
[M+CH3COO]- 735.39745 280.5
[M+Na-2H]- 697.35827 253.4
[M]+ 676.38305 259.6
[M]- 676.38415 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.