CID 467736

Chembl335651

Structural Information

Molecular Formula
C38H44N4O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C38H44N4O4/c1-38(2,3)40-36(45)30-18-10-16-28(20-30)24-41-32(22-26-12-6-4-7-13-26)34(43)35(44)33(23-27-14-8-5-9-15-27)42(37(41)46)25-29-17-11-19-31(39)21-29/h4-21,32-35,43-44H,22-25,39H2,1-3H3,(H,40,45)/t32-,33-,34+,35+/m1/s1
InChIKey
RYPMMFFNVUMBFD-WDKGQIBQSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.33624 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.34352 261.4
[M+Na]+ 643.32546 261.5
[M-H]- 619.32896 271.0
[M+NH4]+ 638.37006 257.6
[M+K]+ 659.29940 261.2
[M+H-H2O]+ 603.33350 247.9
[M+HCOO]- 665.33444 270.5
[M+CH3COO]- 679.35009 266.0
[M+Na-2H]- 641.31091 255.5
[M]+ 620.33569 254.7
[M]- 620.33679 254.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.