CID 481847

(2s)-2-[[(2s)-2-amino-3-phenyl-propanoyl]amino]-n-[(1s,2r)-3-[[(2r,3s)-3-[[(2s)-2-[[(2s)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C48H65N7O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)N)O)O)NC(=O)[C@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C48H65N7O6/c1-31(2)43(54-45(58)37(49)25-33-17-9-5-10-18-33)47(60)52-39(27-35-21-13-7-14-22-35)41(56)29-51-30-42(57)40(28-36-23-15-8-16-24-36)53-48(61)44(32(3)4)55-46(59)38(50)26-34-19-11-6-12-20-34/h5-24,31-32,37-44,51,56-57H,25-30,49-50H2,1-4H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t37-,38-,39-,40-,41+,42+,43-,44-/m0/s1
InChIKey
PFKOIAGQRSNOLS-RURIEWBLSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.49963 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.50691 288.2
[M+Na]+ 858.48885 291.8
[M-H]- 834.49235 295.4
[M+NH4]+ 853.53345 293.5
[M+K]+ 874.46279 285.6
[M+H-H2O]+ 818.49689 263.1
[M+HCOO]- 880.49783 293.5
[M+CH3COO]- 894.51348 318.5
[M+Na-2H]- 856.47430 327.7
[M]+ 835.49908 342.5
[M]- 835.50018 342.5
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.