CID 466193

N-((1s,2r,3r,4s)-1-benzyl-2,3-dihydroxy-4-{3-methyl-2-[3-methyl-3-(2-pyridin-2-yl-ethyl)-ureido]-butanoylamino}-5-phenyl-pentyl)-3-methyl-2-[3-methyl-3-(2-pyridin-2-yl-ethyl)-ureido]-butyramide

Structural Information

Molecular Formula
C46H62N8O6
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CCC3=CC=CC=N3)O)O)NC(=O)N(C)CCC4=CC=CC=N4
InChI
InChI=1S/C46H62N8O6/c1-31(2)39(51-45(59)53(5)27-23-35-21-13-15-25-47-35)43(57)49-37(29-33-17-9-7-10-18-33)41(55)42(56)38(30-34-19-11-8-12-20-34)50-44(58)40(32(3)4)52-46(60)54(6)28-24-36-22-14-16-26-48-36/h7-22,25-26,31-32,37-42,55-56H,23-24,27-30H2,1-6H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)/t37-,38-,39?,40?,41+,42+/m0/s1
InChIKey
ALUYKRIZHOPUSY-NLHFRIPESA-N
Compound name
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.47925 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.48653 282.8
[M+Na]+ 845.46847 286.5
[M-H]- 821.47197 287.4
[M+NH4]+ 840.51307 287.1
[M+K]+ 861.44241 275.1
[M+H-H2O]+ 805.47651 257.4
[M+HCOO]- 867.47745 287.3
[M+CH3COO]- 881.49310 315.5
[M+Na-2H]- 843.45392 315.7
[M]+ 822.47870 335.5
[M]- 822.47980 335.5
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.