CID 485374

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(methylamino)phenyl]methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C35H40N4O3
SMILES
CNC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)NC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C35H40N4O3/c1-36-29-17-9-15-27(19-29)23-38-31(21-25-11-5-3-6-12-25)33(40)34(41)32(22-26-13-7-4-8-14-26)39(35(38)42)24-28-16-10-18-30(20-28)37-2/h3-20,31-34,36-37,40-41H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKey
YLPAWEXILBRWCX-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(methylamino)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.31006 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.31734 249.0
[M+Na]+ 587.29928 250.4
[M-H]- 563.30278 259.0
[M+NH4]+ 582.34388 247.7
[M+K]+ 603.27322 248.3
[M+H-H2O]+ 547.30732 235.0
[M+HCOO]- 609.30826 261.7
[M+CH3COO]- 623.32391 251.8
[M+Na-2H]- 585.28473 244.6
[M]+ 564.30951 242.7
[M]- 564.31061 242.7
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.