CID 515862

Chembl311773

Structural Information

Molecular Formula
C36H39N5O3
SMILES
CN(C)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C36H39N5O3/c1-39(2)30-15-9-14-27(19-30)23-40-32(20-25-10-5-3-6-11-25)34(42)35(43)33(21-26-12-7-4-8-13-26)41(36(40)44)24-28-16-17-31-29(18-28)22-37-38-31/h3-19,22,32-35,42-43H,20-21,23-24H2,1-2H3,(H,37,38)/t32-,33-,34+,35+/m1/s1
InChIKey
DIMZZOUXFBIBDD-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-(dimethylamino)phenyl]methyl]-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.3053 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.31258 251.8
[M+Na]+ 612.29452 255.5
[M-H]- 588.29802 261.6
[M+NH4]+ 607.33912 249.9
[M+K]+ 628.26846 251.5
[M+H-H2O]+ 572.30256 237.2
[M+HCOO]- 634.30350 261.5
[M+CH3COO]- 648.31915 254.6
[M+Na-2H]- 610.27997 246.4
[M]+ 589.30475 247.7
[M]- 589.30585 247.7
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.