CID 465487

Chembl99174

Structural Information

Molecular Formula
C33H32N8O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=NNN=C4C=C3)CC5=CC6=NNN=C6C=C5)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C33H32N8O3/c42-31-29(17-21-7-3-1-4-8-21)40(19-23-11-13-25-27(15-23)36-38-34-25)33(44)41(20-24-12-14-26-28(16-24)37-39-35-26)30(32(31)43)18-22-9-5-2-6-10-22/h1-16,29-32,42-43H,17-20H2,(H,34,36,38)(H,35,37,39)/t29-,30-,31+,32+/m1/s1
InChIKey
ZFONAWOOOSRORK-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(2H-benzotriazol-5-ylmethyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.25977 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.26705 243.5
[M+Na]+ 611.24899 251.2
[M-H]- 587.25249 249.8
[M+NH4]+ 606.29359 239.0
[M+K]+ 627.22293 243.3
[M+H-H2O]+ 571.25703 227.6
[M+HCOO]- 633.25797 248.5
[M+CH3COO]- 647.27362 245.7
[M+Na-2H]- 609.23444 239.1
[M]+ 588.25922 239.7
[M]- 588.26032 239.7
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.