CID 467725

Chembl132231

Structural Information

Molecular Formula
C40H41N5O6
SMILES
COC1=CC(=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC4=NC=CN=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)OC
InChI
InChI=1S/C40H41N5O6/c1-50-32-19-30(20-33(23-32)51-2)26-45-35(22-28-12-7-4-8-13-28)38(47)37(46)34(21-27-10-5-3-6-11-27)44(40(45)49)25-29-14-9-15-31(18-29)39(48)43-36-24-41-16-17-42-36/h3-20,23-24,34-35,37-38,46-47H,21-22,25-26H2,1-2H3,(H,42,43,48)/t34-,35-,37+,38+/m1/s1
InChIKey
AKQVVKQZOJNELV-PASMDFPHSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-pyrazin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.30566 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.31294 273.6
[M+Na]+ 710.29488 274.3
[M-H]- 686.29838 283.8
[M+NH4]+ 705.33948 264.1
[M+K]+ 726.26882 273.7
[M+H-H2O]+ 670.30292 255.8
[M+HCOO]- 732.30386 281.2
[M+CH3COO]- 746.31951 273.6
[M+Na-2H]- 708.28033 267.8
[M]+ 687.30511 269.9
[M]- 687.30621 269.9
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.