CID 469633

Chembl423251

Structural Information

Molecular Formula
C51H60N8O7
SMILES
C1COCCN1CCOC2=CC=C(C=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC(=CC=C4)C5=CC=NN5)CC6=CC(=CC=C6)C7=CC=NN7)CC8=CC=C(C=C8)OCCN9CCOCC9)O)O
InChI
InChI=1S/C51H60N8O7/c60-49-47(33-37-7-11-43(12-8-37)65-29-23-56-19-25-63-26-20-56)58(35-39-3-1-5-41(31-39)45-15-17-52-54-45)51(62)59(36-40-4-2-6-42(32-40)46-16-18-53-55-46)48(50(49)61)34-38-9-13-44(14-10-38)66-30-24-57-21-27-64-28-22-57/h1-18,31-32,47-50,60-61H,19-30,33-36H2,(H,52,54)(H,53,55)/t47-,48-,49+,50+/m1/s1
InChIKey
OCVIFOLUOWMFFU-NAZFTMCISA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,3-bis[[3-(1H-pyrazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.4585 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.46578 239.3
[M+Na]+ 919.44772 241.9
[M-H]- 895.45122 227.7
[M+NH4]+ 914.49232 236.9
[M+K]+ 935.42166 224.0
[M+H-H2O]+ 879.45576 262.6
[M+HCOO]- 941.45670 238.4
[M+CH3COO]- 955.47235 241.9
[M+Na-2H]- 917.43317 237.3
[M]+ 896.45795 254.7
[M]- 896.45905 254.7
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.