CID 467730

Chembl131508

Structural Information

Molecular Formula
C39H39N5O5
SMILES
COC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC4=NC=CN=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C39H39N5O5/c1-49-32-17-9-15-30(21-32)26-44-34(23-28-12-6-3-7-13-28)37(46)36(45)33(22-27-10-4-2-5-11-27)43(39(44)48)25-29-14-8-16-31(20-29)38(47)42-35-24-40-18-19-41-35/h2-21,24,33-34,36-37,45-46H,22-23,25-26H2,1H3,(H,41,42,47)/t33-,34-,36+,37+/m1/s1
InChIKey
CJINWGNBIYXOEZ-BIOQCECJSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-methoxyphenyl)methyl]-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

657.2951 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.30238 267.0
[M+Na]+ 680.28432 267.9
[M-H]- 656.28782 277.0
[M+NH4]+ 675.32892 258.6
[M+K]+ 696.25826 266.0
[M+H-H2O]+ 640.29236 249.6
[M+HCOO]- 702.29330 274.9
[M+CH3COO]- 716.30895 267.4
[M+Na-2H]- 678.26977 262.1
[M]+ 657.29455 261.5
[M]- 657.29565 261.5
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.