CID 510548

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

Structural Information

Molecular Formula
C40H50N8O8
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCCCNC(=O)C3=C(N=CN3)C(=O)N[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H50N8O8/c1-25(2)29(39(53)55-21-27-15-9-7-10-16-27)47-37(51)33-31(43-23-45-33)35(49)41-19-13-5-6-14-20-42-36(50)32-34(46-24-44-32)38(52)48-30(26(3)4)40(54)56-22-28-17-11-8-12-18-28/h7-12,15-18,23-26,29-30H,5-6,13-14,19-22H2,1-4H3,(H,41,49)(H,42,50)(H,43,45)(H,44,46)(H,47,51)(H,48,52)/t29-,30-/m0/s1
InChIKey
NZICDSHQVQTQNF-KYJUHHDHSA-N
Compound name
benzyl (2S)-3-methyl-2-[[5-[6-[[4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]hexylcarbamoyl]-1H-imidazole-4-carbonyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.3752 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.38248 260.5
[M+Na]+ 793.36442 264.7
[M-H]- 769.36792 261.1
[M+NH4]+ 788.40902 263.3
[M+K]+ 809.33836 257.8
[M+H-H2O]+ 753.37246 236.1
[M+HCOO]- 815.37340 264.0
[M+CH3COO]- 829.38905 293.5
[M+Na-2H]- 791.34987 275.2
[M]+ 770.37465 298.1
[M]- 770.37575 298.1
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.