CID 5482750

Chembl288163

Structural Information

Molecular Formula
C47H56N8O5
SMILES
CC(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)N[C@@H](C(C)C)C(=O)NCC5=NC6=CC=CC=C6N5)O
InChI
InChI=1S/C47H56N8O5/c1-29(2)42(46(59)48-27-40-50-36-19-11-12-20-37(36)51-40)54-44(57)33(23-31-15-7-5-8-16-31)25-35(56)26-34(24-32-17-9-6-10-18-32)45(58)55-43(30(3)4)47(60)49-28-41-52-38-21-13-14-22-39(38)53-41/h5-22,29-30,33-35,42-43,56H,23-28H2,1-4H3,(H,48,59)(H,49,60)(H,50,51)(H,52,53)(H,54,57)(H,55,58)/t33-,34-,42+,43+/m1/s1
InChIKey
OLYMUQHFEGOZRL-MGVKUUOKSA-N
Compound name
(2R,6R)-N,N'-bis[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-dibenzyl-4-hydroxyheptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.4374 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.44468 259.7
[M+Na]+ 835.42662 267.0
[M-H]- 811.43012 262.3
[M+NH4]+ 830.47122 264.6
[M+K]+ 851.40056 260.3
[M+H-H2O]+ 795.43466 235.6
[M+HCOO]- 857.43560 265.2
[M+CH3COO]- 871.45125 268.0
[M+Na-2H]- 833.41207 276.7
[M]+ 812.43685 309.2
[M]- 812.43795 309.2
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.