CID 463368

Chembl313732

Structural Information

Molecular Formula
C33H34N2O3
SMILES
C=CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=CC=CC=C3C=C2)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C33H34N2O3/c1-2-19-34-29(21-24-11-5-3-6-12-24)31(36)32(37)30(22-25-13-7-4-8-14-25)35(33(34)38)23-26-17-18-27-15-9-10-16-28(27)20-26/h2-18,20,29-32,36-37H,1,19,21-23H2/t29-,30-,31+,32+/m1/s1
InChIKey
AFJXCHNRSQQDSV-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(naphthalen-2-ylmethyl)-3-prop-2-enyl-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

506.25696 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.26424 233.7
[M+Na]+ 529.24618 237.4
[M-H]- 505.24968 241.6
[M+NH4]+ 524.29078 236.2
[M+K]+ 545.22012 233.3
[M+H-H2O]+ 489.25422 221.6
[M+HCOO]- 551.25516 244.0
[M+CH3COO]- 565.27081 237.9
[M+Na-2H]- 527.23163 230.0
[M]+ 506.25641 227.9
[M]- 506.25751 227.9
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.