CID 462334

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

Structural Information

Molecular Formula
C33H36N4O3
SMILES
C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)N)O)O)CC5=CC=C(C=C5)N
InChI
InChI=1S/C33H36N4O3/c34-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(35)18-14-24)37(22-26-9-5-2-6-10-26)33(40)36(29)21-25-7-3-1-4-8-25/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
InChIKey
OOAHOYZUAKQYMO-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis[(4-aminophenyl)methyl]-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.27875 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.28603 242.0
[M+Na]+ 559.26797 244.4
[M-H]- 535.27147 251.7
[M+NH4]+ 554.31257 241.4
[M+K]+ 575.24191 242.2
[M+H-H2O]+ 519.27601 228.6
[M+HCOO]- 581.27695 254.3
[M+CH3COO]- 595.29260 245.3
[M+Na-2H]- 557.25342 236.8
[M]+ 536.27820 233.6
[M]- 536.27930 233.6
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.