CID 489418

(2r,6r)-n-[(1s,2s)-1-(1h-benzimidazol-2-ylmethylcarbamoyl)-2-methyl-butyl]-2,6-dibenzyl-4-hydroxy-n'-isobutyl-heptanediamide

Structural Information

Molecular Formula
C39H51N5O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(C[C@@H](CC4=CC=CC=C4)C(=O)NCC(C)C)O
InChI
InChI=1S/C39H51N5O4/c1-5-27(4)36(39(48)41-25-35-42-33-18-12-13-19-34(33)43-35)44-38(47)31(21-29-16-10-7-11-17-29)23-32(45)22-30(37(46)40-24-26(2)3)20-28-14-8-6-9-15-28/h6-19,26-27,30-32,36,45H,5,20-25H2,1-4H3,(H,40,46)(H,41,48)(H,42,43)(H,44,47)/t27-,30+,31+,32?,36-/m0/s1
InChIKey
VGSHIVYDXCHKGG-CHUHGCLTSA-N
Compound name
(2R,6R)-N-[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-2,6-dibenzyl-4-hydroxy-N'-(2-methylpropyl)heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.3941 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.40138 257.8
[M+Na]+ 676.38332 250.5
[M-H]- 652.38682 260.6
[M+NH4]+ 671.42792 253.7
[M+K]+ 692.35726 247.3
[M+H-H2O]+ 636.39136 246.0
[M+HCOO]- 698.39230 266.6
[M+CH3COO]- 712.40795 276.3
[M+Na-2H]- 674.36877 249.8
[M]+ 653.39355 257.3
[M]- 653.39465 257.3
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.