CID 465500

Chembl99032

Structural Information

Molecular Formula
C37H34N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NC(=O)C=N4)CC5=CC6=C(C=C5)NC(=O)C=N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C37H34N6O5/c44-33-19-38-29-15-25(11-13-27(29)40-33)21-42-31(17-23-7-3-1-4-8-23)35(46)36(47)32(18-24-9-5-2-6-10-24)43(37(42)48)22-26-12-14-28-30(16-26)39-20-34(45)41-28/h1-16,19-20,31-32,35-36,46-47H,17-18,21-22H2,(H,40,44)(H,41,45)/t31-,32-,35+,36+/m1/s1
InChIKey
VLOWEFJUZCVELO-VPZGHRDASA-N
Compound name
6-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-1H-quinoxalin-6-yl)methyl]-1,3-diazepan-1-yl]methyl]-1H-quinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.2591 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.26638 267.0
[M+Na]+ 665.24832 273.2
[M-H]- 641.25182 272.9
[M+NH4]+ 660.29292 258.6
[M+K]+ 681.22226 267.4
[M+H-H2O]+ 625.25636 249.6
[M+HCOO]- 687.25730 269.7
[M+CH3COO]- 701.27295 267.1
[M+Na-2H]- 663.23377 265.0
[M]+ 642.25855 261.4
[M]- 642.25965 261.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.