CID 475579

162739-20-0

Structural Information

Molecular Formula
C34H45N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)NC(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C34H45N5O6/c1-24(2)30(37-32(42)44-23-27-18-12-13-19-35-27)31(41)36-28(20-25-14-8-6-9-15-25)29(40)22-39(21-26-16-10-7-11-17-26)38-33(43)45-34(3,4)5/h6-19,24,28-30,40H,20-23H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t28-,29-,30-/m0/s1
InChIKey
VLTMMAPKUXOKOX-DTXPUJKBSA-N
Compound name
tert-butyl 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

619.337 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.34428 246.7
[M+Na]+ 642.32622 239.9
[M-H]- 618.32972 252.2
[M+NH4]+ 637.37082 243.7
[M+K]+ 658.30016 241.2
[M+H-H2O]+ 602.33426 234.3
[M+HCOO]- 664.33520 260.6
[M+CH3COO]- 678.35085 273.0
[M+Na-2H]- 640.31167 243.8
[M]+ 619.33645 248.1
[M]- 619.33755 248.1
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.