CID 467733

Chembl335935

Structural Information

Molecular Formula
C40H40N4O5
SMILES
COC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC4=CC=CC=N4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C40H40N4O5/c1-49-33-19-11-17-31(23-33)27-44-35(25-29-14-6-3-7-15-29)38(46)37(45)34(24-28-12-4-2-5-13-28)43(40(44)48)26-30-16-10-18-32(22-30)39(47)42-36-20-8-9-21-41-36/h2-23,34-35,37-38,45-46H,24-27H2,1H3,(H,41,42,47)/t34-,35-,37+,38+/m1/s1
InChIKey
HHYBBXBBDLLGIU-PASMDFPHSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-pyridin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.29987 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.30715 267.8
[M+Na]+ 679.28909 268.1
[M-H]- 655.29259 278.7
[M+NH4]+ 674.33369 260.7
[M+K]+ 695.26303 266.7
[M+H-H2O]+ 639.29713 251.3
[M+HCOO]- 701.29807 276.6
[M+CH3COO]- 715.31372 268.4
[M+Na-2H]- 677.27454 262.1
[M]+ 656.29932 262.1
[M]- 656.30042 262.1
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.