CID 469636

Chembl437066

Structural Information

Molecular Formula
C47H56N8O5
SMILES
CN(C)CCOC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=CC=NN4)CC5=CC(=CC=C5)C6=CC=NN6)CC7=CC=C(C=C7)OCCN(C)C)O)O
InChI
InChI=1S/C47H56N8O5/c1-52(2)23-25-59-39-15-11-33(12-16-39)29-43-45(56)46(57)44(30-34-13-17-40(18-14-34)60-26-24-53(3)4)55(32-36-8-6-10-38(28-36)42-20-22-49-51-42)47(58)54(43)31-35-7-5-9-37(27-35)41-19-21-48-50-41/h5-22,27-28,43-46,56-57H,23-26,29-32H2,1-4H3,(H,48,50)(H,49,51)/t43-,44-,45+,46+/m1/s1
InChIKey
NDUNEENBMMFTKS-NLBJKKAISA-N
Compound name
(4R,5S,6S,7R)-4,7-bis[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,6-dihydroxy-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

812.4374 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.44468 285.6
[M+Na]+ 835.42662 284.2
[M-H]- 811.43012 298.7
[M+NH4]+ 830.47122 273.0
[M+K]+ 851.40056 282.8
[M+H-H2O]+ 795.43466 268.1
[M+HCOO]- 857.43560 292.8
[M+CH3COO]- 871.45125 284.3
[M+Na-2H]- 833.41207 275.5
[M]+ 812.43685 284.8
[M]- 812.43795 284.8
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.