CID 464703

Chembl301219

Structural Information

Molecular Formula
C38H39N5O4
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC4=NC5=CC=CC=C5N4)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C38H39N5O4/c44-34-32(21-25-10-3-1-4-11-25)42(23-27-18-19-27)38(47)43(33(35(34)45)22-26-12-5-2-6-13-26)24-28-14-9-15-29(20-28)36(46)41-37-39-30-16-7-8-17-31(30)40-37/h1-17,20,27,32-35,44-45H,18-19,21-24H2,(H2,39,40,41,46)/t32-,33-,34+,35+/m1/s1
InChIKey
KTZXIYPLRZIZDJ-WDKGQIBQSA-N
Compound name
N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.30023 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.30751 249.5
[M+Na]+ 652.28945 253.1
[M-H]- 628.29295 259.9
[M+NH4]+ 647.33405 241.6
[M+K]+ 668.26339 248.2
[M+H-H2O]+ 612.29749 237.3
[M+HCOO]- 674.29843 258.8
[M+CH3COO]- 688.31408 251.1
[M+Na-2H]- 650.27490 244.0
[M]+ 629.29968 246.0
[M]- 629.30078 246.0
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.