CID 465226

Chembl73308

Structural Information

Molecular Formula
C47H46N6O7
SMILES
C1=CC=C(C=C1)C[C@@H](CC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)OCC4=CC=CC=N4)O)NC(=O)C5=CC=CC=C5NC(=O)OCC6=CC=CC=N6
InChI
InChI=1S/C47H46N6O7/c54-43(42(30-34-17-5-2-6-18-34)51-45(56)39-22-8-10-24-41(39)53-47(58)60-32-37-20-12-14-28-49-37)26-25-35(29-33-15-3-1-4-16-33)50-44(55)38-21-7-9-23-40(38)52-46(57)59-31-36-19-11-13-27-48-36/h1-24,27-28,35,42-43,54H,25-26,29-32H2,(H,50,55)(H,51,56)(H,52,57)(H,53,58)/t35-,42+,43+/m1/s1
InChIKey
OZQWBODNYVYJSQ-GXKGPRLESA-N
Compound name
pyridin-2-ylmethyl N-[2-[[(2S,3S,6R)-3-hydroxy-1,7-diphenyl-6-[[2-(pyridin-2-ylmethoxycarbonylamino)benzoyl]amino]heptan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.3428 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.35008 267.2
[M+Na]+ 829.33202 257.3
[M-H]- 805.33552 277.1
[M+NH4]+ 824.37662 252.5
[M+K]+ 845.30596 256.0
[M+H-H2O]+ 789.34006 250.1
[M+HCOO]- 851.34100 278.6
[M+CH3COO]- 865.35665 298.5
[M+Na-2H]- 827.31747 267.2
[M]+ 806.34225 264.8
[M]- 806.34335 264.8
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.