CID 475580

162739-22-2

Structural Information

Molecular Formula
C36H42N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C36H42N6O6/c1-26(2)33(40-35(45)48-25-30-17-9-10-19-38-30)34(44)39-31(20-27-12-5-3-6-13-27)32(43)23-42(22-28-14-7-4-8-15-28)41-36(46)47-24-29-16-11-18-37-21-29/h3-19,21,26,31-33,43H,20,22-25H2,1-2H3,(H,39,44)(H,40,45)(H,41,46)/t31-,32-,33-/m0/s1
InChIKey
UNVOYHRQLZAXAF-ZDCRTTOTSA-N
Compound name
pyridin-3-ylmethyl N-[benzyl-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.3166 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.32388 247.1
[M+Na]+ 677.30582 239.4
[M-H]- 653.30932 253.9
[M+NH4]+ 672.35042 240.2
[M+K]+ 693.27976 239.3
[M+H-H2O]+ 637.31386 232.4
[M+HCOO]- 699.31480 261.3
[M+CH3COO]- 713.33045 277.0
[M+Na-2H]- 675.29127 245.9
[M]+ 654.31605 247.2
[M]- 654.31715 247.2
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.