CID 469246

Chembl291621

Structural Information

Molecular Formula
C39H38N6O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=CN=CN4)CC5=CC(=CC=C5)C6=CN=CN6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C39H38N6O3/c46-37-35(19-27-9-3-1-4-10-27)44(23-29-13-7-15-31(17-29)33-21-40-25-42-33)39(48)45(36(38(37)47)20-28-11-5-2-6-12-28)24-30-14-8-16-32(18-30)34-22-41-26-43-34/h1-18,21-22,25-26,35-38,46-47H,19-20,23-24H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
InChIKey
LGCLJPYTRGJXHK-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(1H-imidazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

638.30054 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.30782 255.4
[M+Na]+ 661.28976 258.7
[M-H]- 637.29326 266.1
[M+NH4]+ 656.33436 248.4
[M+K]+ 677.26370 251.7
[M+H-H2O]+ 621.29780 239.0
[M+HCOO]- 683.29874 261.9
[M+CH3COO]- 697.31439 256.4
[M+Na-2H]- 659.27521 246.5
[M]+ 638.29999 248.1
[M]- 638.30109 248.1
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.