CID 469634

Chembl353484

Structural Information

Molecular Formula
C51H48N8O5
SMILES
C1=CC(=CC(=C1)C2=CC=NN2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C5=CC=NN5)CC6=CC=C(C=C6)OCC7=CN=CC=C7)O)O)CC8=CC=C(C=C8)OCC9=CN=CC=C9
InChI
InChI=1S/C51H48N8O5/c60-49-47(27-35-11-15-43(16-12-35)63-33-39-7-3-21-52-29-39)58(31-37-5-1-9-41(25-37)45-19-23-54-56-45)51(62)59(32-38-6-2-10-42(26-38)46-20-24-55-57-46)48(50(49)61)28-36-13-17-44(18-14-36)64-34-40-8-4-22-53-30-40/h1-26,29-30,47-50,60-61H,27-28,31-34H2,(H,54,56)(H,55,57)/t47-,48-,49+,50+/m1/s1
InChIKey
CTXMFQMWMNCPNF-NAZFTMCISA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,7-bis[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.37476 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.38204 280.1
[M+Na]+ 875.36398 280.3
[M-H]- 851.36748 292.9
[M+NH4]+ 870.40858 262.6
[M+K]+ 891.33792 274.3
[M+H-H2O]+ 835.37202 260.5
[M+HCOO]- 897.37296 281.7
[M+CH3COO]- 911.38861 277.1
[M+Na-2H]- 873.34943 270.8
[M]+ 852.37421 274.2
[M]- 852.37531 274.2
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.