CID 475462

(4r,5s,6s,7r)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-imidazol-1-yl-1h-indazol-5-yl)methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H37N7O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC5=C(C=C4)NN=C5N6C=CN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C37H37N7O3/c38-29-13-7-12-27(18-29)22-43-32(20-25-8-3-1-4-9-25)34(45)35(46)33(21-26-10-5-2-6-11-26)44(37(43)47)23-28-14-15-31-30(19-28)36(41-40-31)42-17-16-39-24-42/h1-19,24,32-35,45-46H,20-23,38H2,(H,40,41)/t32-,33-,34+,35+/m1/s1
InChIKey
LVZRQMOAMRFEEM-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-imidazol-1-yl-1H-indazol-5-yl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.2958 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.30308 254.6
[M+Na]+ 650.28502 259.5
[M-H]- 626.28852 265.1
[M+NH4]+ 645.32962 249.8
[M+K]+ 666.25896 253.4
[M+H-H2O]+ 610.29306 238.9
[M+HCOO]- 672.29400 262.5
[M+CH3COO]- 686.30965 256.5
[M+Na-2H]- 648.27047 247.2
[M]+ 627.29525 249.1
[M]- 627.29635 249.1
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.