CID 467726

Chembl132175

Structural Information

Molecular Formula
C42H44N4O6
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)OC)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C42H44N4O6/c1-28-17-18-38(43-25-28)44-41(49)33-16-10-15-31(19-33)26-45-36(22-29-11-6-4-7-12-29)39(47)40(48)37(23-30-13-8-5-9-14-30)46(42(45)50)27-32-20-34(51-2)24-35(21-32)52-3/h4-21,24-25,36-37,39-40,47-48H,22-23,26-27H2,1-3H3,(H,43,44,49)/t36-,37-,39+,40+/m1/s1
InChIKey
CFLHTHQGMRHKLV-QQGWDPLKSA-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-(5-methylpyridin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.3261 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.33338 279.4
[M+Na]+ 723.31532 279.9
[M-H]- 699.31882 290.7
[M+NH4]+ 718.35992 270.9
[M+K]+ 739.28926 279.9
[M+H-H2O]+ 683.32336 262.5
[M+HCOO]- 745.32430 287.6
[M+CH3COO]- 759.33995 279.5
[M+Na-2H]- 721.30077 271.7
[M]+ 700.32555 276.3
[M]- 700.32665 276.3
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.