CID 467735

Chembl434427

Structural Information

Molecular Formula
C39H37N5O6
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=CC=CC=N4)CC5=CC(=CC=C5)[N+](=O)[O-])CC6=CC=CC=C6)O)O
InChI
InChI=1S/C39H37N5O6/c45-36-33(23-27-11-3-1-4-12-27)42(25-29-15-9-17-31(21-29)38(47)41-35-19-7-8-20-40-35)39(48)43(26-30-16-10-18-32(22-30)44(49)50)34(37(36)46)24-28-13-5-2-6-14-28/h1-22,33-34,36-37,45-46H,23-26H2,(H,40,41,47)/t33-,34-,36+,37+/m1/s1
InChIKey
ARGINUMNBCUKGF-BIOQCECJSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-nitrophenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-pyridin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.2744 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.28168 268.9
[M+Na]+ 694.26362 266.4
[M-H]- 670.26712 279.8
[M+NH4]+ 689.30822 259.9
[M+K]+ 710.23756 262.0
[M+H-H2O]+ 654.27166 255.8
[M+HCOO]- 716.27260 278.3
[M+CH3COO]- 730.28825 263.5
[M+Na-2H]- 692.24907 266.6
[M]+ 671.27385 260.1
[M]- 671.27495 260.1
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.