CID 515853

Chembl433136

Structural Information

Molecular Formula
C34H34N4O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC5=C(C=C4)NN=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C34H34N4O4/c39-28-13-7-12-25(17-28)21-37-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)38(34(37)42)22-26-14-15-29-27(16-26)20-35-36-29/h1-17,20,30-33,39-41H,18-19,21-22H2,(H,35,36)/t30-,31-,32+,33+/m1/s1
InChIKey
HMBROJULWCDLQT-FYZVQMPESA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[(3-hydroxyphenyl)methyl]-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

562.258 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.26528 244.6
[M+Na]+ 585.24722 249.2
[M-H]- 561.25072 252.4
[M+NH4]+ 580.29182 242.8
[M+K]+ 601.22116 244.3
[M+H-H2O]+ 545.25526 230.9
[M+HCOO]- 607.25620 252.3
[M+CH3COO]- 621.27185 247.4
[M+Na-2H]- 583.23267 239.5
[M]+ 562.25745 239.1
[M]- 562.25855 239.1
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.