CID 513007

Chembl431654

Structural Information

Molecular Formula
C47H70N6O9
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)CO)C(C)(C)C)N(C)C(=O)C(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C47H70N6O9/c1-30(2)39(52(9)45(62)33(24-31-18-12-10-13-19-31)25-32-20-14-11-15-21-32)43(60)51-40(47(6,7)8)44(61)50-35(26-37(55)53-22-16-17-23-53)42(59)49-36(27-38(56)57)41(58)48-34(29-54)28-46(3,4)5/h10-15,18-21,30,33-36,39-40,54H,16-17,22-29H2,1-9H3,(H,48,58)(H,49,59)(H,50,61)(H,51,60)(H,56,57)/t34-,35-,36-,39-,40+/m0/s1
InChIKey
UCIMDOSRCVIHNC-CFUBTRTNSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.52045 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.52773 276.0
[M+Na]+ 885.50967 277.7
[M-H]- 861.51317 283.4
[M+NH4]+ 880.55427 280.0
[M+K]+ 901.48361 269.5
[M+H-H2O]+ 845.51771 251.3
[M+HCOO]- 907.51865 280.4
[M+CH3COO]- 921.53430 317.5
[M+Na-2H]- 883.49512 308.6
[M]+ 862.51990 319.8
[M]- 862.52100 319.8
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.