CID 491700

Schembl6444044

Structural Information

Molecular Formula
C36H42N6O6
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H42N6O6/c1-36(2,3)48-35(47)41-42(22-25-14-8-5-9-15-25)23-31(43)29(20-24-12-6-4-7-13-24)39-34(46)30(21-32(37)44)40-33(45)28-19-18-26-16-10-11-17-27(26)38-28/h4-19,29-31,43H,20-23H2,1-3H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t29-,30-,31-/m0/s1
InChIKey
PKBXPWORCQOPQX-CHQNGUEUSA-N
Compound name
tert-butyl N-[[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-benzylamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

654.3166 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.32388 247.4
[M+Na]+ 677.30582 240.5
[M-H]- 653.30932 253.0
[M+NH4]+ 672.35042 243.1
[M+K]+ 693.27976 241.8
[M+H-H2O]+ 637.31386 235.2
[M+HCOO]- 699.31480 260.5
[M+CH3COO]- 713.33045 282.9
[M+Na-2H]- 675.29127 247.0
[M]+ 654.31605 246.4
[M]- 654.31715 246.4
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.