CID 481830

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

Structural Information

Molecular Formula
C37H51N5O7
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=N3
InChI
InChI=1S/C37H51N5O7/c1-25(2)33(42-35(46)48-24-28-18-12-13-19-39-28)34(45)40-29(20-26-14-8-6-9-15-26)31(43)22-38-23-32(44)30(21-27-16-10-7-11-17-27)41-36(47)49-37(3,4)5/h6-19,25,29-33,38,43-44H,20-24H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t29-,30-,31+,32+,33-/m0/s1
InChIKey
ISHXXUSCYAPSFL-AQZMQOMZSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.37885 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.38613 257.1
[M+Na]+ 700.36807 247.4
[M-H]- 676.37157 259.3
[M+NH4]+ 695.41267 250.2
[M+K]+ 716.34201 249.2
[M+H-H2O]+ 660.37611 245.1
[M+HCOO]- 722.37705 266.3
[M+CH3COO]- 736.39270 280.3
[M+Na-2H]- 698.35352 251.8
[M]+ 677.37830 256.7
[M]- 677.37940 256.7
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.