CID 467731

Chembl336885

Structural Information

Molecular Formula
C41H42N4O5
SMILES
CC1=CN=C(C=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)OC)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C41H42N4O5/c1-28-19-20-37(42-25-28)43-40(48)33-17-9-15-31(21-33)26-44-35(23-29-11-5-3-6-12-29)38(46)39(47)36(24-30-13-7-4-8-14-30)45(41(44)49)27-32-16-10-18-34(22-32)50-2/h3-22,25,35-36,38-39,46-47H,23-24,26-27H2,1-2H3,(H,42,43,48)/t35-,36-,38+,39+/m1/s1
InChIKey
SFASRDRWOGHVFO-DDLQZHSQSA-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-(5-methylpyridin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.3155 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.32278 272.8
[M+Na]+ 693.30472 273.5
[M-H]- 669.30822 284.0
[M+NH4]+ 688.34932 265.4
[M+K]+ 709.27866 272.2
[M+H-H2O]+ 653.31276 256.3
[M+HCOO]- 715.31370 281.3
[M+CH3COO]- 729.32935 273.3
[M+Na-2H]- 691.29017 266.0
[M]+ 670.31495 267.8
[M]- 670.31605 267.8
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.