CID 5482752

(2r,6r)-2,6-dibenzyl-4-hydroxy-n-[(1s,2s)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]-n'-[(1r,2s)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]heptanediamide

Structural Information

Molecular Formula
C45H58N6O5
SMILES
CC[C@H](C)[C@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)CC(C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC4=CC=CC=N4)O
InChI
InChI=1S/C45H58N6O5/c1-5-31(3)40(44(55)48-29-37-21-13-15-23-46-37)50-42(53)35(25-33-17-9-7-10-18-33)27-39(52)28-36(26-34-19-11-8-12-20-34)43(54)51-41(32(4)6-2)45(56)49-30-38-22-14-16-24-47-38/h7-24,31-32,35-36,39-41,52H,5-6,25-30H2,1-4H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)/t31-,32-,35+,36+,39?,40-,41+/m0/s1
InChIKey
URYLOQBBXADVOM-KSPLMOAISA-N
Compound name
(2R,6R)-2,6-dibenzyl-4-hydroxy-N-[(2R,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-N'-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.4469 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.45418 275.1
[M+Na]+ 785.43612 262.7
[M-H]- 761.43962 279.0
[M+NH4]+ 780.48072 263.1
[M+K]+ 801.41006 262.0
[M+H-H2O]+ 745.44416 260.9
[M+HCOO]- 807.44510 282.3
[M+CH3COO]- 821.46075 298.9
[M+Na-2H]- 783.42157 266.9
[M]+ 762.44635 273.0
[M]- 762.44745 273.0
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.