CID 462313

153223-23-5

Structural Information

Molecular Formula
C33H34N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1
InChIKey
HZUCRWWOEVMAPC-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

506.25696 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.26424 233.3
[M+Na]+ 529.24618 235.5
[M-H]- 505.24968 242.8
[M+NH4]+ 524.29078 234.1
[M+K]+ 545.22012 232.2
[M+H-H2O]+ 489.25422 220.2
[M+HCOO]- 551.25516 244.7
[M+CH3COO]- 565.27081 237.2
[M+Na-2H]- 527.23163 229.4
[M]+ 506.25641 226.3
[M]- 506.25751 226.3
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.