CID 488821

3-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-3,3-diphenyl-propanoyl]amino]-5-tert-butoxy-5-oxo-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H52F2N4O9
SMILES
CC(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CCCCC3)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChI
InChI=1S/C40H52F2N4O9/c1-24(47)43-34(33(26-16-10-6-11-17-26)27-18-12-7-13-19-27)38(52)44-28(20-21-32(48)55-40(2,3)4)36(50)46-30(22-25-14-8-5-9-15-25)37(51)45-29(23-31(41)42)35(49)39(53)54/h6-7,10-13,16-19,25,28-31,33-34H,5,8-9,14-15,20-23H2,1-4H3,(H,43,47)(H,44,52)(H,45,51)(H,46,50)(H,53,54)/t28-,29?,30-,34-/m0/s1
InChIKey
ZNKBJVYUKVLADF-PURPTFOASA-N
Compound name
3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.37024 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.37752 267.6
[M+Na]+ 793.35946 269.3
[M-H]- 769.36296 257.7
[M+NH4]+ 788.40406 258.8
[M+K]+ 809.33340 259.5
[M+H-H2O]+ 753.36750 244.1
[M+HCOO]- 815.36844 230.3
[M+CH3COO]- 829.38409 298.5
[M+Na-2H]- 791.34491 301.2
[M]+ 770.36969 307.6
[M]- 770.37079 307.6
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.