CID 467737

Chembl133291

Structural Information

Molecular Formula
C38H38N6O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC=CN=C4)CC5=CC(=CC=C5)N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C38H38N6O4/c39-31-16-8-14-29(20-31)25-44-33(22-27-11-5-2-6-12-27)36(46)35(45)32(21-26-9-3-1-4-10-26)43(38(44)48)24-28-13-7-15-30(19-28)37(47)42-34-23-40-17-18-41-34/h1-20,23,32-33,35-36,45-46H,21-22,24-25,39H2,(H,41,42,47)/t32-,33-,35+,36+/m1/s1
InChIKey
MZJFSOKHVVULFM-IHIHPJAWSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-pyrazin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.2955 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.30278 263.9
[M+Na]+ 665.28472 264.9
[M-H]- 641.28822 273.8
[M+NH4]+ 660.32932 255.9
[M+K]+ 681.25866 262.5
[M+H-H2O]+ 625.29276 246.8
[M+HCOO]- 687.29370 272.6
[M+CH3COO]- 701.30935 264.3
[M+Na-2H]- 663.27017 259.6
[M]+ 642.29495 255.9
[M]- 642.29605 255.9
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.