CID 464288

153183-60-9

Structural Information

Molecular Formula
C37H40N4O7
SMILES
CONC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NOC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C37H40N4O7/c1-47-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-48-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
InChIKey
PNRNVSUAECQBDO-WZJLIZBTSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(methoxycarbamoyl)phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

652.2897 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.29698 261.8
[M+Na]+ 675.27892 260.7
[M-H]- 651.28242 271.7
[M+NH4]+ 670.32352 256.2
[M+K]+ 691.25286 263.4
[M+H-H2O]+ 635.28696 247.3
[M+HCOO]- 697.28790 272.8
[M+CH3COO]- 711.30355 269.9
[M+Na-2H]- 673.26437 256.0
[M]+ 652.28915 258.6
[M]- 652.29025 258.6
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.