CID 469252

Chembl60352

Structural Information

Molecular Formula
C36H37N5O3
SMILES
C1=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)N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C36H37N5O3/c37-30-16-8-14-28(20-30)24-41-33(22-26-11-5-2-6-12-26)35(43)34(42)32(21-25-9-3-1-4-10-25)40(36(41)44)23-27-13-7-15-29(19-27)31-17-18-38-39-31/h1-20,32-35,42-43H,21-24,37H2,(H,38,39)/t32-,33-,34+,35+/m1/s1
InChIKey
XRYNUFMTUIJXSU-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-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

587.2896 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.29688 251.3
[M+Na]+ 610.27882 253.8
[M-H]- 586.28232 261.2
[M+NH4]+ 605.32342 247.3
[M+K]+ 626.25276 248.9
[M+H-H2O]+ 570.28686 236.0
[M+HCOO]- 632.28780 260.1
[M+CH3COO]- 646.30345 253.1
[M+Na-2H]- 608.26427 244.1
[M]+ 587.28905 242.7
[M]- 587.29015 242.7
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.