CID 462331

Chembl305228

Structural Information

Molecular Formula
C33H34N2O5
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)O)O)O)CC5=CC=C(C=C5)O
InChI
InChI=1S/C33H34N2O5/c36-27-15-11-23(12-16-27)19-29-31(38)32(39)30(20-24-13-17-28(37)18-14-24)35(22-26-9-5-2-6-10-26)33(40)34(29)21-25-7-3-1-4-8-25/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1
InChIKey
RPTJRADKZYANBI-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

538.24677 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25405 239.4
[M+Na]+ 561.23599 241.7
[M-H]- 537.23949 247.4
[M+NH4]+ 556.28059 238.1
[M+K]+ 577.20993 240.0
[M+H-H2O]+ 521.24403 226.7
[M+HCOO]- 583.24497 248.2
[M+CH3COO]- 597.26062 242.5
[M+Na-2H]- 559.22144 233.9
[M]+ 538.24622 232.7
[M]- 538.24732 232.7
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.