CID 16730024

Schembl13538520

Structural Information

Molecular Formula
C33H34N2O4
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=C(C=C5)O)O)O
InChI
InChI=1S/C33H34N2O4/c36-28-18-16-25(17-19-28)21-30-32(38)31(37)29(20-24-10-4-1-5-11-24)34(22-26-12-6-2-7-13-26)33(39)35(30)23-27-14-8-3-9-15-27/h1-19,29-32,36-38H,20-23H2/t29-,30-,31+,32+/m1/s1
InChIKey
RFKLGJGVTSSVEK-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3,4-tribenzyl-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

522.25183 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.25911 236.3
[M+Na]+ 545.24105 238.7
[M-H]- 521.24455 245.1
[M+NH4]+ 540.28565 236.1
[M+K]+ 561.21499 236.1
[M+H-H2O]+ 505.24909 223.5
[M+HCOO]- 567.25003 246.5
[M+CH3COO]- 581.26568 239.9
[M+Na-2H]- 543.22650 231.7
[M]+ 522.25128 229.5
[M]- 522.25238 229.5
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

patents stripe