CID 465501

Chembl317976

Structural Information

Molecular Formula
C37H38N6O5
SMILES
C1C(=O)NC2=C(N1)C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NC(=O)CN5)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C37H38N6O5/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/h1-16,31-32,35-36,38-39,46-47H,17-22H2,(H,40,44)(H,41,45)/t31-,32-,35+,36+/m1/s1
InChIKey
QRXGOSNRQWIGMH-VPZGHRDASA-N
Compound name
6-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)methyl]-1,3-diazepan-1-yl]methyl]-3,4-dihydro-1H-quinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.29034 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.29762 266.0
[M+Na]+ 669.27956 267.2
[M-H]- 645.28306 267.7
[M+NH4]+ 664.32416 255.8
[M+K]+ 685.25350 261.0
[M+H-H2O]+ 629.28760 248.9
[M+HCOO]- 691.28854 260.1
[M+CH3COO]- 705.30419 263.0
[M+Na-2H]- 667.26501 259.4
[M]+ 646.28979 251.9
[M]- 646.29089 251.9
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.