CID 510546

Benzyl (2s)-2-[[4-[6-[[5-[[(1s)-1-benzyloxycarbonyl-2-methyl-propyl]carbamoyl]-1h-imidazole-4-carbonyl]-butyl-amino]hexyl-butyl-carbamoyl]-1h-imidazole-5-carbonyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C48H66N8O8
SMILES
CCCCN(CCCCCCN(CCCC)C(=O)C1=C(N=CN1)C(=O)N[C@@H](C(C)C)C(=O)OCC2=CC=CC=C2)C(=O)C3=C(N=CN3)C(=O)N[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C48H66N8O8/c1-7-9-25-55(45(59)41-39(49-31-51-41)43(57)53-37(33(3)4)47(61)63-29-35-21-15-13-16-22-35)27-19-11-12-20-28-56(26-10-8-2)46(60)42-40(50-32-52-42)44(58)54-38(34(5)6)48(62)64-30-36-23-17-14-18-24-36/h13-18,21-24,31-34,37-38H,7-12,19-20,25-30H2,1-6H3,(H,49,51)(H,50,52)(H,53,57)(H,54,58)/t37-,38-/m0/s1
InChIKey
FWWIJEOIFTVEQJ-UWXQCODUSA-N
Compound name
benzyl (2S)-2-[[5-[butyl-[6-[butyl-[4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]hexyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.50037 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.50765 282.1
[M+Na]+ 905.48959 286.6
[M-H]- 881.49309 284.8
[M+NH4]+ 900.53419 285.5
[M+K]+ 921.46353 276.8
[M+H-H2O]+ 865.49763 257.3
[M+HCOO]- 927.49857 285.7
[M+CH3COO]- 941.51422 316.9
[M+Na-2H]- 903.47504 299.4
[M]+ 882.49982 324.7
[M]- 882.50092 324.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.