CID 478363

(4s)-4-[(2s)-2-(acetylamino)-3-phenylpropanoylamino]-4-(n-{(1s,4s,2r,3r)-4-[2-(tert-butoxy)acetylamino]-2,3-dihydroxy-5-phenyl-1-benzylpentyl}carbamoyl)butanoic acid

Structural Information

Molecular Formula
C40H52N4O9
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)COC(C)(C)C)O)O
InChI
InChI=1S/C40H52N4O9/c1-26(45)41-33(24-29-18-12-7-13-19-29)39(52)43-30(20-21-35(47)48)38(51)44-32(23-28-16-10-6-11-17-28)37(50)36(49)31(22-27-14-8-5-9-15-27)42-34(46)25-53-40(2,3)4/h5-19,30-33,36-37,49-50H,20-25H2,1-4H3,(H,41,45)(H,42,46)(H,43,52)(H,44,51)(H,47,48)/t30-,31-,32-,33-,36+,37+/m0/s1
InChIKey
IOQIGAYYQOKSAS-LFDAXGDYSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,6-diphenylhexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.3734 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.38068 257.8
[M+Na]+ 755.36262 261.6
[M-H]- 731.36612 262.9
[M+NH4]+ 750.40722 261.9
[M+K]+ 771.33656 252.2
[M+H-H2O]+ 715.37066 234.8
[M+HCOO]- 777.37160 263.0
[M+CH3COO]- 791.38725 289.4
[M+Na-2H]- 753.34807 290.3
[M]+ 732.37285 298.3
[M]- 732.37395 298.3
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.