CID 491701

Schembl6715023

Structural Information

Molecular Formula
C35H46N6O6
SMILES
CC(C)(C)OC(=O)NN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C4CCCCC4
InChI
InChI=1S/C35H46N6O6/c1-35(2,3)47-34(46)40-41(25-15-8-5-9-16-25)22-30(42)28(20-23-12-6-4-7-13-23)38-33(45)29(21-31(36)43)39-32(44)27-19-18-24-14-10-11-17-26(24)37-27/h4,6-7,10-14,17-19,25,28-30,42H,5,8-9,15-16,20-22H2,1-3H3,(H2,36,43)(H,38,45)(H,39,44)(H,40,46)/t28-,29-,30-/m0/s1
InChIKey
HRBOBJLEPAEZDI-DTXPUJKBSA-N
Compound name
tert-butyl N-[[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-cyclohexylamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

646.3479 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.35518 241.9
[M+Na]+ 669.33712 233.0
[M-H]- 645.34062 246.4
[M+NH4]+ 664.38172 237.8
[M+K]+ 685.31106 234.8
[M+H-H2O]+ 629.34516 230.5
[M+HCOO]- 691.34610 251.4
[M+CH3COO]- 705.36175 281.8
[M+Na-2H]- 667.32257 239.7
[M]+ 646.34735 236.9
[M]- 646.34845 236.9
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

patents stripe