CID 469254

Chembl61173

Structural Information

Molecular Formula
C36H36N4O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC(=CC=C4)C5=CC=NN5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C36H36N4O4/c41-30-16-14-27(15-17-30)23-39-32(21-25-8-3-1-4-9-25)34(42)35(43)33(22-26-10-5-2-6-11-26)40(36(39)44)24-28-12-7-13-29(20-28)31-18-19-37-38-31/h1-20,32-35,41-43H,21-24H2,(H,37,38)/t32-,33-,34+,35+/m1/s1
InChIKey
WZSNGBIAZKDCIX-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[(4-hydroxyphenyl)methyl]-3-[[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

588.2737 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.28098 250.6
[M+Na]+ 611.26292 253.0
[M-H]- 587.26642 259.6
[M+NH4]+ 606.30752 246.2
[M+K]+ 627.23686 248.4
[M+H-H2O]+ 571.27096 235.7
[M+HCOO]- 633.27190 257.6
[M+CH3COO]- 647.28755 252.3
[M+Na-2H]- 609.24837 243.0
[M]+ 588.27315 242.8
[M]- 588.27425 242.8
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.