CID 468428

Chembl264622

Structural Information

Molecular Formula
C48H46N4O8
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)OCC4=CC=CC=C4)O)O)NC(=O)C5=CC=CC=C5NC(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C48H46N4O8/c53-43(41(29-33-17-5-1-6-18-33)49-45(55)37-25-13-15-27-39(37)51-47(57)59-31-35-21-9-3-10-22-35)44(54)42(30-34-19-7-2-8-20-34)50-46(56)38-26-14-16-28-40(38)52-48(58)60-32-36-23-11-4-12-24-36/h1-28,41-44,53-54H,29-32H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t41-,42-,43-,44+/m0/s1
InChIKey
RYQBENLDSXPMRD-LNYMGSRYSA-N
Compound name
benzyl N-[2-[[(2S,3S,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-[[2-(phenylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.33154 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.33882 270.1
[M+Na]+ 829.32076 259.0
[M-H]- 805.32426 280.5
[M+NH4]+ 824.36536 257.1
[M+K]+ 845.29470 260.0
[M+H-H2O]+ 789.32880 254.5
[M+HCOO]- 851.32974 281.3
[M+CH3COO]- 865.34539 297.9
[M+Na-2H]- 827.30621 301.6
[M]+ 806.33099 266.4
[M]- 806.33209 266.4
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.