CID 510529

Chembl2392606

Structural Information

Molecular Formula
C40H50N8O8
SMILES
CCN(CCN(CC)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/C40H50N8O8/c1-7-47(37(51)33-31(41-23-43-33)35(49)45-29(25(3)4)39(53)55-21-27-15-11-9-12-16-27)19-20-48(8-2)38(52)34-32(42-24-44-34)36(50)46-30(26(5)6)40(54)56-22-28-17-13-10-14-18-28/h9-18,23-26,29-30H,7-8,19-22H2,1-6H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50)/t29-,30-/m0/s1
InChIKey
XWNGELSMLSFIBW-KYJUHHDHSA-N
Compound name
benzyl (2S)-2-[[5-[ethyl-[2-[ethyl-[4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]carbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

770.3752 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.38248 260.2
[M+Na]+ 793.36442 264.7
[M-H]- 769.36792 262.8
[M+NH4]+ 788.40902 263.7
[M+K]+ 809.33836 256.0
[M+H-H2O]+ 753.37246 236.0
[M+HCOO]- 815.37340 264.4
[M+CH3COO]- 829.38905 297.9
[M+Na-2H]- 791.34987 276.9
[M]+ 770.37465 302.9
[M]- 770.37575 302.9
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.