CID 9876120

Chembl81927

Structural Information

Molecular Formula
C44H40BrCl2N3O8
SMILES
COC1=C(C=C(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)OC3=CC=CC=C3)[C@H](CN(CCC4=C(C=C(C=C4)Cl)Cl)C(=O)CCN5C(=O)C6=CC=CC=C6C5=O)O)Br)OC
InChI
InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
InChIKey
DQHKQRXAVNDAFY-UWXQCODUSA-N
Compound name
2-bromo-N-[(2S,3S)-4-[2-(2,4-dichlorophenyl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

887.1376 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.14488 292.9
[M+Na]+ 910.12682 296.4
[M+NH4]+ 905.17142 291.9
[M+K]+ 926.10076 294.8
[M-H]- 886.13032 298.3
[M+Na-2H]- 908.11227 294.4
[M]+ 887.13705 294.2
[M]- 887.13815 294.2
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

patents stripe